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ASINEX-ZINC00178816

 MMsINC code: MMs00085710
Type: Neutral
Formula: C12H9N3O2
SMILES:   O=C1N(N)C(=O)c2c3c1cc(N)cc3ccc2
InChI:   InChI=1/C12H9N3O2/c13-7-4-6-2-1-3-8-10(6)9(5-7)12(17)15(14)11(8)16/h1-5H,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.223 g/mol  logS: -3.61941  SlogP: 0.8917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0031141  Sterimol/B1: 2.10576  Sterimol/B2: 2.17004  Sterimol/B3: 2.56523
  Sterimol/B4: 7.86906  Sterimol/L: 11.4871 
 
 Surface and Volume Properties
  Accessible surface: 394.963  Positive charged surface: 222.665  Negative charged surface: 161.226  Volume: 198
  Hydrophobic surface: 196.617  Hydrophilic surface: 198.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.