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NCID-ZINC00186895

 MMsINC code: MMs02213699
Type: Neutral
Formula: C12H12N2O2
SMILES:   OC(C(O)c1ccncc1)c1ccncc1
InChI:   InChI=1/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -0.20498  SlogP: 1.4346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477968  Sterimol/B1: 2.45018  Sterimol/B2: 2.94641  Sterimol/B3: 3.48523
  Sterimol/B4: 4.82039  Sterimol/L: 12.8233 
 
 Surface and Volume Properties
  Accessible surface: 410.502  Positive charged surface: 293.701  Negative charged surface: 116.801  Volume: 205.375
  Hydrophobic surface: 320.196  Hydrophilic surface: 90.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.