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PUBCHEM-ZINC01755305

 MMsINC code: MMs02820060
Type: Neutral
Formula: C27H20N6O3
SMILES:   O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2c3c(ncc2)cccc3)cc1[N+](=O)
[O-]
InChI:   InChI=1/C27H20N6O3/c34-27(32-19-7-5-18(6-8-19)30-20-11-14-28-15-12-20)23-10-9-21(17-26(23)33(35)36)31-25-13-16-29-24-4-2-1-3-22(24)25/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)=191.048 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: 0.0360939  Sterimol/B1: 4.12575  Sterimol/B2: 4.61305  Sterimol/B3: 4.87865
  Sterimol/B4: 5.64849  Sterimol/L: 24.5325 
 
 Surface and Volume Properties
  Accessible surface: 762.196  Positive charged surface: 443.878  Negative charged surface: 313.015  Volume: 432
  Hydrophobic surface: 592.912  Hydrophilic surface: 169.284
 
 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.