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NCID-ZINC01723981

 MMsINC code: MMs02348063
Type: Neutral
Formula: C8H9N3O2
SMILES:   O=C1N(C)C(=O)N(c2[nH]ccc12)C
InChI:   InChI=1/C8H9N3O2/c1-10-6-5(3-4-9-6)7(12)11(2)8(10)13/h3-4,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.59302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.179 g/mol  logS: -0.4804  SlogP: 0.6565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299725  Sterimol/B1: 2.09951  Sterimol/B2: 2.37451  Sterimol/B3: 2.51318
  Sterimol/B4: 7.12843  Sterimol/L: 10.4699 
 
 Surface and Volume Properties
  Accessible surface: 350.703  Positive charged surface: 235.303  Negative charged surface: 115.399  Volume: 161.125
  Hydrophobic surface: 229.455  Hydrophilic surface: 121.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.