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ASINEX-ZINC00127971

 MMsINC code: MMs00079604
Type: Neutral
Formula: C12H10N4O
SMILES:   O=C1NC(=Nc2n(ncc12)-c1ccccc1)C
InChI:   InChI=1/C12H10N4O/c1-8-14-11-10(12(17)15-8)7-13-16(11)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.239 g/mol  logS: -2.66398  SlogP: 1.6656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354738  Sterimol/B1: 2.1515  Sterimol/B2: 2.54901  Sterimol/B3: 3.10266
  Sterimol/B4: 7.65532  Sterimol/L: 12.1992 
 
 Surface and Volume Properties
  Accessible surface: 427.969  Positive charged surface: 245.081  Negative charged surface: 182.888  Volume: 210.125
  Hydrophobic surface: 327.851  Hydrophilic surface: 100.118
 
 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.