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CHEMSTAR-ZINC01719161

 MMsINC code: MMs01079083
Type: Neutral
Formula: C8H7N3O2
SMILES:   O=[N+]([O-])c1cc2n(ncc2cc1)C
InChI:   InChI=1/C8H7N3O2/c1-10-8-4-7(11(12)13)3-2-6(8)5-9-10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.163 g/mol  logS: -2.35184  SlogP: 1.8407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015811  Sterimol/B1: 2.09738  Sterimol/B2: 2.51294  Sterimol/B3: 3.03973
  Sterimol/B4: 6.00715  Sterimol/L: 10.9587 
 
 Surface and Volume Properties
  Accessible surface: 349.273  Positive charged surface: 191.318  Negative charged surface: 152.116  Volume: 154.75
  Hydrophobic surface: 246.1  Hydrophilic surface: 103.173
 
 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.