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IBS-ZINC04752104

 MMsINC code: MMs01891804
Type: Neutral
Formula: C9H5N5O2
SMILES:   O=[N+]([O-])c1ccccc1NN=C(C#N)C#N
InChI:   InChI=1/C9H5N5O2/c10-5-7(6-11)12-13-8-3-1-2-4-9(8)14(15)16/h1-4,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.172 g/mol  logS: -3.08278  SlogP: 1.40987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0058112  Sterimol/B1: 2.31272  Sterimol/B2: 2.52418  Sterimol/B3: 2.52859
  Sterimol/B4: 6.74157  Sterimol/L: 12.4988 
 
 Surface and Volume Properties
  Accessible surface: 404.073  Positive charged surface: 163.191  Negative charged surface: 240.882  Volume: 182.375
  Hydrophobic surface: 163.044  Hydrophilic surface: 241.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.