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NCID-ZINC01568322

 MMsINC code: MMs02229231
Type: Neutral
Formula: C9H11N3O
SMILES:   O(C)c1ccc(NN=NC=C)cc1
InChI:   InChI=1/C9H11N3O/c1-3-10-12-11-8-4-6-9(13-2)7-5-8/h3-7H,1H2,2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.207 g/mol  logS: -1.46447  SlogP: 2.6178  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00524525  Sterimol/B1: 2.11078  Sterimol/B2: 2.37501  Sterimol/B3: 2.37509
  Sterimol/B4: 5.62761  Sterimol/L: 14.969 
 
 Surface and Volume Properties
  Accessible surface: 411.513  Positive charged surface: 264.188  Negative charged surface: 147.325  Volume: 178
  Hydrophobic surface: 335.781  Hydrophilic surface: 75.732
 
 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.