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APOLLO-ZINC00087052

 MMsINC code: MMs00042541
Type: Neutral
Formula: C14H8N4O
SMILES:   o1nc2c3cc(nnc3ccc2n1)-c1ccccc1
InChI:   InChI=1/C14H8N4O/c1-2-4-9(5-3-1)13-8-10-11(15-16-13)6-7-12-14(10)18-19-17-12/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.245 g/mol  logS: -4.81607  SlogP: 2.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.3858e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09934  Sterimol/B3: 4.07822
  Sterimol/B4: 4.58084  Sterimol/L: 14.2297 
 
 Surface and Volume Properties
  Accessible surface: 437.375  Positive charged surface: 197.704  Negative charged surface: 228.6  Volume: 221.125
  Hydrophobic surface: 291.678  Hydrophilic surface: 145.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.