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MAYBRIDGE-ZINC00161171

 MMsINC code: MMs02144194
Type: Neutral
Formula: C17H12N4O
SMILES:   Oc1n[nH]c2nnc(c(c12)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H12N4O/c22-17-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)18-19-16(14)20-21-17/h1-10H,(H2,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.31 g/mol  logS: -5.93765  SlogP: 3.3925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108238  Sterimol/B1: 2.50222  Sterimol/B2: 3.29956  Sterimol/B3: 3.56309
  Sterimol/B4: 8.45866  Sterimol/L: 13.1678 
 
 Surface and Volume Properties
  Accessible surface: 477.401  Positive charged surface: 264.45  Negative charged surface: 205.237  Volume: 266.875
  Hydrophobic surface: 322.801  Hydrophilic surface: 154.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02144195
MAYBRIDGE-ZINC00161171