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CHEMDIV-ZINC00039522

 MMsINC code: MMs00829661
Type: Neutral
Formula: C6H9N3O2
SMILES:   O=[N+]([O-])c1nc(n(c1)CC)C
InChI:   InChI=1/C6H9N3O2/c1-3-8-4-6(9(10)11)7-5(8)2/h4H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.157 g/mol  logS: -1.3041  SlogP: 1.38602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10529  Sterimol/B1: 2.07027  Sterimol/B2: 2.29642  Sterimol/B3: 3.37605
  Sterimol/B4: 5.56567  Sterimol/L: 10.6436 
 
 Surface and Volume Properties
  Accessible surface: 334.734  Positive charged surface: 179.303  Negative charged surface: 155.431  Volume: 142.5
  Hydrophobic surface: 183.603  Hydrophilic surface: 151.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.