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CHEMDIV-ZINC00269754

 MMsINC code: MMs00848730
Type: Neutral
Formula: C12H8N2O2
SMILES:   OC(=O)c1ncc2[nH]c3c(c2c1)cccc3
InChI:   InChI=1/C12H8N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-6,14H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.208 g/mol  logS: -2.38564  SlogP: 2.4143  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.71917e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09857  Sterimol/B3: 2.43116
  Sterimol/B4: 6.10697  Sterimol/L: 13.7122 
 
 Surface and Volume Properties
  Accessible surface: 405.011  Positive charged surface: 222.544  Negative charged surface: 171.61  Volume: 193.5
  Hydrophobic surface: 262.323  Hydrophilic surface: 142.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00848731
CHEMDIV-ZINC00269754