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CHEMBRIDGE-ZINC04834509

 MMsINC code: MMs00796361
Type: Neutral
Formula: C9H16N3O3+
SMILES:   OC=1N(C)C(=O)N(C)C(=O)C=1[N+](C)(C)C
InChI:   InChI=1/C9H15N3O3/c1-10-7(13)6(12(3,4)5)8(14)11(2)9(10)15/h1-5H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: 0.00258  SlogP: -0.0565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143751  Sterimol/B1: 2.25078  Sterimol/B2: 3.54475  Sterimol/B3: 3.58234
  Sterimol/B4: 7.11381  Sterimol/L: 10.1483 
 
 Surface and Volume Properties
  Accessible surface: 396.816  Positive charged surface: 359.315  Negative charged surface: 37.5011  Volume: 200
  Hydrophobic surface: 271.444  Hydrophilic surface: 125.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.