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ACROSORGANICS-ZINC04272115

 MMsINC code: MMs00017795
Type: Neutral
Formula: C7H5N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1N)C#N
InChI:   InChI=1/C7H5N3O2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.136 g/mol  logS: -2.24692  SlogP: 1.04868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011348  Sterimol/B1: 2.38283  Sterimol/B2: 2.47933  Sterimol/B3: 2.91744
  Sterimol/B4: 5.8025  Sterimol/L: 10.6486 
 
 Surface and Volume Properties
  Accessible surface: 327.456  Positive charged surface: 145.516  Negative charged surface: 181.94  Volume: 140
  Hydrophobic surface: 120.767  Hydrophilic surface: 206.689
 
 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.