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ASINEX-ZINC00343682

 MMsINC code: MMs00121523
Type: Ionized
Formula: C9H11N2O2-
SMILES:   O=C([O-])c1cnc(nc1)C(C)(C)C
InChI:   InChI=1/C9H12N2O2/c1-9(2,3)8-10-4-6(5-11-8)7(12)13/h4-5H,1-3H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.199 g/mol  logS: -1.11519  SlogP: 0.1376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134981  Sterimol/B1: 2.40104  Sterimol/B2: 2.86908  Sterimol/B3: 4.36977
  Sterimol/B4: 4.91145  Sterimol/L: 11.2967 
 
 Surface and Volume Properties
  Accessible surface: 373.97  Positive charged surface: 245.781  Negative charged surface: 128.189  Volume: 171.875
  Hydrophobic surface: 226.589  Hydrophilic surface: 147.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00121522
ASINEX-ZINC00343682