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ACROSORGANICS-ZINC03860651

 MMsINC code: MMs00015505
Type: Neutral
Formula: C6H7N3O2
SMILES:   O=[N+]([O-])c1cc(N)ccc1N
InChI:   InChI=1/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: -1.61687  SlogP: 0.7592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105187  Sterimol/B1: 2.38826  Sterimol/B2: 2.48431  Sterimol/B3: 2.89147
  Sterimol/B4: 5.84617  Sterimol/L: 9.55104 
 
 Surface and Volume Properties
  Accessible surface: 316.369  Positive charged surface: 169.423  Negative charged surface: 146.946  Volume: 131.75
  Hydrophobic surface: 126.4  Hydrophilic surface: 189.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.