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PUBCHEM-ZINC00157584

 MMsINC code: MMs02635969
Type: Neutral
Formula: C6H9N3O2
SMILES:   O=[N+]([O-])c1nc([nH]c1)C(C)C
InChI:   InChI=1/C6H9N3O2/c1-4(2)6-7-3-5(8-6)9(10)11/h3-4H,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.157 g/mol  logS: -1.48642  SlogP: 1.4413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125013  Sterimol/B1: 2.33966  Sterimol/B2: 2.38815  Sterimol/B3: 3.8975
  Sterimol/B4: 4.35839  Sterimol/L: 11.0587 
 
 Surface and Volume Properties
  Accessible surface: 336.716  Positive charged surface: 174.549  Negative charged surface: 162.167  Volume: 140.625
  Hydrophobic surface: 140.489  Hydrophilic surface: 196.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.