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NCID-ZINC05460054

 MMsINC code: MMs02463667
Type: Neutral
Formula: C8H9ClN4O2
SMILES:   ClCCN=NNc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H9ClN4O2/c9-5-6-10-12-11-7-3-1-2-4-8(7)13(14)15/h1-4H,5-6H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.639 g/mol  logS: -2.70662  SlogP: 2.6127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0306204  Sterimol/B1: 2.56425  Sterimol/B2: 2.99359  Sterimol/B3: 3.02574
  Sterimol/B4: 6.70184  Sterimol/L: 14.102 
 
 Surface and Volume Properties
  Accessible surface: 435.879  Positive charged surface: 194.557  Negative charged surface: 241.323  Volume: 191.375
  Hydrophobic surface: 260.862  Hydrophilic surface: 175.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.