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CHEMDIV-ZINC00211711

 MMsINC code: MMs00840598
Type: Neutral
Formula: C9H15N3O2
SMILES:   O=[N+]([O-])c1n(CCC(C)C)c(nc1)C
InChI:   InChI=1/C9H15N3O2/c1-7(2)4-5-11-8(3)10-6-9(11)12(13)14/h6-7H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.238 g/mol  logS: -2.53631  SlogP: 2.41222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131399  Sterimol/B1: 1.98604  Sterimol/B2: 2.79845  Sterimol/B3: 3.52668
  Sterimol/B4: 7.7521  Sterimol/L: 11.3422 
 
 Surface and Volume Properties
  Accessible surface: 401.792  Positive charged surface: 249.32  Negative charged surface: 152.472  Volume: 194.625
  Hydrophobic surface: 278.649  Hydrophilic surface: 123.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.