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NCID-ZINC01565163

 MMsINC code: MMs02226764
Type: Neutral
Formula: C9H9N3O3
SMILES:   Oc1cc2c(nc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C9H9N3O3/c1-11-7-6(3-5(13)4-10-7)8(14)12(2)9(11)15/h3-4,13H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.189 g/mol  logS: -0.41709  SlogP: 0.429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259539  Sterimol/B1: 1.969  Sterimol/B2: 2.35456  Sterimol/B3: 2.51886
  Sterimol/B4: 7.1955  Sterimol/L: 11.1672 
 
 Surface and Volume Properties
  Accessible surface: 377.366  Positive charged surface: 289.281  Negative charged surface: 88.0849  Volume: 178.75
  Hydrophobic surface: 239.912  Hydrophilic surface: 137.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.