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IBS-ZINC00518620

 MMsINC code: MMs01744086
Type: Neutral
Formula: C15H12N2O2
SMILES:   o1c(cnc1-c1cccnc1)-c1ccc(OC)cc1
InChI:   InChI=1/C15H12N2O2/c1-18-13-6-4-11(5-7-13)14-10-17-15(19-14)12-3-2-8-16-9-12/h2-10H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.273 g/mol  logS: -4.07249  SlogP: 3.4122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00277031  Sterimol/B1: 2.37407  Sterimol/B2: 2.37632  Sterimol/B3: 4.13074
  Sterimol/B4: 4.2413  Sterimol/L: 17.4541 
 
 Surface and Volume Properties
  Accessible surface: 487.892  Positive charged surface: 347.545  Negative charged surface: 140.347  Volume: 245.625
  Hydrophobic surface: 435.259  Hydrophilic surface: 52.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.