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MAYBRIDGE-ZINC00107137

MMsINC code: MMs02132726

Type: Neutral
Formula: C15H12N4O2
SMILES:   o1cnnc1-c1cc(NC(=O)Nc2ccccc2)ccc1
InChI:   InChI=1/C15H12N4O2/c20-15(17-12-6-2-1-3-7-12)18-13-8-4-5-11(9-13)14-19-16-10-21-14/h1-10H,(H2,17,18,20)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.3681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.287 g/mol  logS: -5.21908  SlogP: 3.3806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039495  Sterimol/B1: 3.00214  Sterimol/B2: 3.38137  Sterimol/B3: 3.77639
  Sterimol/B4: 6.58981  Sterimol/L: 14.9885 
 
 Surface and Volume Properties
  Accessible surface: 521.465  Positive charged surface: 304.42  Negative charged surface: 217.045  Volume: 260.125
  Hydrophobic surface: 351.672  Hydrophilic surface: 169.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.