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PUBCHEM-ZINC06157949

 MMsINC code: MMs03568978
Type: Neutral
Formula: C18H16N4O2
SMILES:   OC(=O)c1ccccc1N\N=C(/C)\c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C18H16N4O2/c1-13(20-21-17-5-3-2-4-16(17)18(23)24)14-6-8-15(9-7-14)22-11-10-19-12-22/h2-12,21H,1H3,(H,23,24)/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -3.60456  SlogP: 3.4066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025317  Sterimol/B1: 1.969  Sterimol/B2: 2.6323  Sterimol/B3: 2.79412
  Sterimol/B4: 9.39939  Sterimol/L: 16.6711 
 
 Surface and Volume Properties
  Accessible surface: 555.568  Positive charged surface: 341.009  Negative charged surface: 214.559  Volume: 305.5
  Hydrophobic surface: 431.773  Hydrophilic surface: 123.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03568979
PUBCHEM-ZINC06157949