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NANOSIN-ZINC01512509

 MMsINC code: MMs02197382
Type: Neutral
Formula: C16H13N3O
SMILES:   O=CNc1c(n[nH]c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C16H13N3O/c20-11-17-16-14(12-7-3-1-4-8-12)18-19-15(16)13-9-5-2-6-10-13/h1-11H,(H,17,20)(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.3 g/mol  logS: -4.70965  SlogP: 3.312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565931  Sterimol/B1: 3.03854  Sterimol/B2: 3.18606  Sterimol/B3: 4.26784
  Sterimol/B4: 4.61213  Sterimol/L: 15.3709 
 
 Surface and Volume Properties
  Accessible surface: 477.449  Positive charged surface: 287.143  Negative charged surface: 190.307  Volume: 256.625
  Hydrophobic surface: 370.792  Hydrophilic surface: 106.657
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.