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CHEMBLOCK-ZINC01431748

 MMsINC code: MMs00524088
Type: Neutral
Formula: C11H12N4O2
SMILES:   Oc1ccccc1CNc1c[nH]nc1C(=O)N
InChI:   InChI=1/C11H12N4O2/c12-11(17)10-8(6-14-15-10)13-5-7-3-1-2-4-9(7)16/h1-4,6,13,16H,5H2,(H2,12,17)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.243 g/mol  logS: -1.42837  SlogP: 1.0927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111155  Sterimol/B1: 2.41454  Sterimol/B2: 4.30314  Sterimol/B3: 4.53338
  Sterimol/B4: 5.32643  Sterimol/L: 13.1336 
 
 Surface and Volume Properties
  Accessible surface: 447.843  Positive charged surface: 278.053  Negative charged surface: 169.79  Volume: 212.25
  Hydrophobic surface: 208.422  Hydrophilic surface: 239.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.