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ACROSORGANICS-ZINC03860923

 MMsINC code: MMs00015642
Type: Neutral
Formula: C6H7N3O2
SMILES:   O=[N+]([O-])c1ccc(NN)cc1
InChI:   InChI=1/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: -1.87592  SlogP: 0.8804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00480972  Sterimol/B1: 2.12269  Sterimol/B2: 2.17675  Sterimol/B3: 2.48824
  Sterimol/B4: 5.06049  Sterimol/L: 11.2636 
 
 Surface and Volume Properties
  Accessible surface: 322.333  Positive charged surface: 158.68  Negative charged surface: 163.653  Volume: 134.25
  Hydrophobic surface: 147.39  Hydrophilic surface: 174.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.