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NANOSIN-ZINC01513996

 MMsINC code: MMs02198006
Type: Neutral
Formula: C15H12N6O2
SMILES:   O=C(Nc1ncccc1)c1nc[nH]c1C(=O)Nc1ncccc1
InChI:   InChI=1/C15H12N6O2/c22-14(20-10-5-1-3-7-16-10)12-13(19-9-18-12)15(23)21-11-6-2-4-8-17-11/h1-9H,(H,18,19)(H,16,20,22)(H,17,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.301 g/mol  logS: -2.34116  SlogP: 1.7043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000430254  Sterimol/B1: 2.11637  Sterimol/B2: 2.21628  Sterimol/B3: 3.77555
  Sterimol/B4: 7.80595  Sterimol/L: 17.0022 
 
 Surface and Volume Properties
  Accessible surface: 542.722  Positive charged surface: 377.201  Negative charged surface: 165.521  Volume: 276
  Hydrophobic surface: 406.026  Hydrophilic surface: 136.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.