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CHEMBRIDGE-ZINC04750830

 MMsINC code: MMs00784055
Type: Neutral
Formula: C17H14N6O
SMILES:   Oc1cc(ccc1)\C=N/Nc1nc2[nH]c3c(c2nn1)cccc3C
InChI:   InChI=1/C17H14N6O/c1-10-4-2-7-13-14(10)19-16-15(13)21-23-17(20-16)22-18-9-11-5-3-6-12(24)8-11/h2-9,24H,1H3,(H2,19,20,22,23)/b18-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.34 g/mol  logS: -5.17273  SlogP: 2.96612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118421  Sterimol/B1: 2.05452  Sterimol/B2: 2.17537  Sterimol/B3: 3.22873
  Sterimol/B4: 6.68216  Sterimol/L: 18.4217 
 
 Surface and Volume Properties
  Accessible surface: 567.291  Positive charged surface: 327.935  Negative charged surface: 233.356  Volume: 292
  Hydrophobic surface: 377.061  Hydrophilic surface: 190.23
 
 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.