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MAYBRIDGE-ZINC00126893

 MMsINC code: MMs02136460
Type: Neutral
Formula: C11H12N4O
SMILES:   O(Cc1nc(nc(n1)N)C)c1ccccc1
InChI:   InChI=1/C11H12N4O/c1-8-13-10(15-11(12)14-8)7-16-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.244 g/mol  logS: -2.41521  SlogP: 1.60762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882851  Sterimol/B1: 2.28083  Sterimol/B2: 3.69678  Sterimol/B3: 3.76529
  Sterimol/B4: 6.91969  Sterimol/L: 13.9469 
 
 Surface and Volume Properties
  Accessible surface: 452.977  Positive charged surface: 291.782  Negative charged surface: 161.195  Volume: 208
  Hydrophobic surface: 307.09  Hydrophilic surface: 145.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.