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KEYORGANICS-ZINC00168336

 MMsINC code: MMs02092930
Type: Neutral
Formula: C9H9N3O2
SMILES:   O=C1N(C)C(=O)N(C=C1C#N)CC=C
InChI:   InChI=1/C9H9N3O2/c1-3-4-12-6-7(5-10)8(13)11(2)9(12)14/h3,6H,1,4H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.17685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.19 g/mol  logS: -1.08426  SlogP: 0.473884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093622  Sterimol/B1: 2.0505  Sterimol/B2: 2.92156  Sterimol/B3: 2.99461
  Sterimol/B4: 7.86065  Sterimol/L: 10.8494 
 
 Surface and Volume Properties
  Accessible surface: 385.802  Positive charged surface: 236  Negative charged surface: 149.802  Volume: 179
  Hydrophobic surface: 189.682  Hydrophilic surface: 196.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.