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PUBCHEM-ZINC00572436

 MMsINC code: MMs02707166
Type: Neutral
Formula: C13H10N2O2
SMILES:   OC(=O)c1cc(\N=C\c2cccnc2)ccc1
InChI:   InChI=1/C13H10N2O2/c16-13(17)11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1-9H,(H,16,17)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.235 g/mol  logS: -2.02088  SlogP: 2.5304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023951  Sterimol/B1: 2.30943  Sterimol/B2: 2.52473  Sterimol/B3: 3.20065
  Sterimol/B4: 6.13799  Sterimol/L: 15.3657 
 
 Surface and Volume Properties
  Accessible surface: 446.496  Positive charged surface: 280.809  Negative charged surface: 165.688  Volume: 215.5
  Hydrophobic surface: 319.347  Hydrophilic surface: 127.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02707167
PUBCHEM-ZINC00572436