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NCID-ZINC05011932

 MMsINC code: MMs02427892
Type: Neutral
Formula: C27H19N7O5
SMILES:   O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2c3cc([N+](=O)[O-])ccc3ncc2
)cc1[N+](=O)[O-]
InChI:   InChI=1/C27H19N7O5/c35-27(32-18-3-1-17(2-4-18)30-19-9-12-28-13-10-19)22-7-5-20(15-26(22)34(38)39)31-25-11-14-29-24-8-6-21(33(36)37)16-23(24)25/h1-16H,(H,28,30)(H,29,31)(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.493 g/mol  logS: -7.50637  SlogP: 6.1857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243674  Sterimol/B1: 3.06807  Sterimol/B2: 3.44198  Sterimol/B3: 4.82161
  Sterimol/B4: 6.87308  Sterimol/L: 24.7781 
 
 Surface and Volume Properties
  Accessible surface: 797.572  Positive charged surface: 427.855  Negative charged surface: 364.435  Volume: 449.875
  Hydrophobic surface: 547.297  Hydrophilic surface: 250.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.