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MAYBRIDGE-ZINC00124065

 MMsINC code: MMs02135848
Type: Neutral
Formula: C14H12N4O
SMILES:   o1nc(c(-c2nc(ncc2)N)c1C)-c1ccccc1
InChI:   InChI=1/C14H12N4O/c1-9-12(11-7-8-16-14(15)17-11)13(18-19-9)10-5-3-2-4-6-10/h2-8H,1H3,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -4.36046  SlogP: 2.68922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121284  Sterimol/B1: 2.8763  Sterimol/B2: 3.09012  Sterimol/B3: 3.4964
  Sterimol/B4: 7.79216  Sterimol/L: 11.8333 
 
 Surface and Volume Properties
  Accessible surface: 462.996  Positive charged surface: 275.992  Negative charged surface: 187.004  Volume: 240.625
  Hydrophobic surface: 339.316  Hydrophilic surface: 123.68
 
 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.