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ACROSORGANICS-ZINC04099448

 MMsINC code: MMs00016631
Type: Neutral
Formula: C6H7N3O2
SMILES:   O=[N+]([O-])c1ccc(nc1N)C
InChI:   InChI=1/C6H7N3O2/c1-4-2-3-5(9(10)11)6(7)8-4/h2-3H,1H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: -1.2625  SlogP: 0.88042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268459  Sterimol/B1: 2.38385  Sterimol/B2: 2.50938  Sterimol/B3: 3.67522
  Sterimol/B4: 4.46175  Sterimol/L: 10.1844 
 
 Surface and Volume Properties
  Accessible surface: 321.066  Positive charged surface: 169.694  Negative charged surface: 151.372  Volume: 132.75
  Hydrophobic surface: 166.967  Hydrophilic surface: 154.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.