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IBS-ZINC00492952

 MMsINC code: MMs01738813
Type: Neutral
Formula: C9H7N5O3
SMILES:   O=C(N)\C(=N\Nc1cc([N+](=O)[O-])ccc1)\C#N
InChI:   InChI=1/C9H7N5O3/c10-5-8(9(11)15)13-12-6-2-1-3-7(4-6)14(16)17/h1-4,12H,(H2,11,15)/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.187 g/mol  logS: -2.98397  SlogP: 0.371584  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.55263e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0984  Sterimol/B3: 2.56415
  Sterimol/B4: 7.14542  Sterimol/L: 14.0944 
 
 Surface and Volume Properties
  Accessible surface: 424.855  Positive charged surface: 180.198  Negative charged surface: 244.657  Volume: 195
  Hydrophobic surface: 144.55  Hydrophilic surface: 280.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.