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CHEMDIV-ZINC06728246

 MMsINC code: MMs01002830
Type: Neutral
Formula: C12H12N2O2
SMILES:   O(CC)c1ncnc(c1)-c1ccccc1O
InChI:   InChI=1/C12H12N2O2/c1-2-16-12-7-10(13-8-14-12)9-5-3-4-6-11(9)15/h3-8,15H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -3.00982  SlogP: 2.2479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108858  Sterimol/B1: 2.39504  Sterimol/B2: 2.4385  Sterimol/B3: 3.47965
  Sterimol/B4: 5.84771  Sterimol/L: 14.7581 
 
 Surface and Volume Properties
  Accessible surface: 439.489  Positive charged surface: 296.368  Negative charged surface: 137.712  Volume: 209.125
  Hydrophobic surface: 311.566  Hydrophilic surface: 127.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.