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NCID-ZINC05103461

 MMsINC code: MMs02439866
Type: Neutral
Formula: C27H20N6O3
SMILES:   O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2c3cc([N+](=O)[O-])ccc3ncc2
)cc1
InChI:   InChI=1/C27H20N6O3/c34-27(32-21-7-5-19(6-8-21)30-22-11-14-28-15-12-22)18-1-3-20(4-2-18)31-26-13-16-29-25-10-9-23(33(35)36)17-24(25)26/h1-17H,(H,28,30)(H,29,31)(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.496 g/mol  logS: -6.71614  SlogP: 6.2775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162738  Sterimol/B1: 2.98716  Sterimol/B2: 3.62766  Sterimol/B3: 4.03543
  Sterimol/B4: 6.59104  Sterimol/L: 25.1465 
 
 Surface and Volume Properties
  Accessible surface: 759.138  Positive charged surface: 430.478  Negative charged surface: 323.539  Volume: 434.625
  Hydrophobic surface: 573.725  Hydrophilic surface: 185.413
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.