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PUBCHEM-ZINC02047469

 MMsINC code: MMs02865397
Type: Neutral
Formula: C14H12N4O
SMILES:   Oc1ccccc1-c1[nH]c2cc(ccc2n1)C(N)=N
InChI:   InChI=1/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -4.58117  SlogP: 2.21957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00146212  Sterimol/B1: 2.11885  Sterimol/B2: 2.17225  Sterimol/B3: 2.46697
  Sterimol/B4: 5.85126  Sterimol/L: 15.9903 
 
 Surface and Volume Properties
  Accessible surface: 467.13  Positive charged surface: 273.381  Negative charged surface: 193.749  Volume: 234.75
  Hydrophobic surface: 283.438  Hydrophilic surface: 183.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02865398
PUBCHEM-ZINC02047469