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MAYBRIDGE-ZINC00095251

 MMsINC code: MMs02130912
Type: Neutral
Formula: C14H13N3O
SMILES:   Oc1nc2n(nc(c2c(c1)C)-c1ccccc1)C
InChI:   InChI=1/C14H13N3O/c1-9-8-11(18)15-14-12(9)13(16-17(14)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -4.35894  SlogP: 3.00852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600692  Sterimol/B1: 2.42499  Sterimol/B2: 2.66678  Sterimol/B3: 3.12137
  Sterimol/B4: 7.60599  Sterimol/L: 13.1845 
 
 Surface and Volume Properties
  Accessible surface: 454.065  Positive charged surface: 289.975  Negative charged surface: 158.938  Volume: 233
  Hydrophobic surface: 356.487  Hydrophilic surface: 97.578
 
 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.