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PUBCHEM-ZINC05522749

 MMsINC code: MMs03296544
Type: Neutral
Formula: C9H13N3O2
SMILES:   O=[N+]([O-])c1cc(C(C)C)c(NN)cc1
InChI:   InChI=1/C9H13N3O2/c1-6(2)8-5-7(12(13)14)3-4-9(8)11-10/h3-6,11H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.222 g/mol  logS: -3.06683  SlogP: 2.0038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16472  Sterimol/B1: 2.29184  Sterimol/B2: 3.33503  Sterimol/B3: 4.91254
  Sterimol/B4: 6.77803  Sterimol/L: 10.6788 
 
 Surface and Volume Properties
  Accessible surface: 394.478  Positive charged surface: 218.554  Negative charged surface: 175.924  Volume: 185
  Hydrophobic surface: 190.7  Hydrophilic surface: 203.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.