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PUBCHEM-ZINC02021296

 MMsINC code: MMs02856570
Type: Neutral
Formula: C4H4ClN3O2
SMILES:   Clc1ncc([N+](=O)[O-])n1C
InChI:   InChI=1/C4H4ClN3O2/c1-7-3(8(9)10)2-6-4(7)5/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.548 g/mol  logS: -2.32063  SlogP: 1.3409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406217  Sterimol/B1: 2.09906  Sterimol/B2: 2.51288  Sterimol/B3: 2.83991
  Sterimol/B4: 5.09888  Sterimol/L: 9.46446 
 
 Surface and Volume Properties
  Accessible surface: 298.858  Positive charged surface: 129.963  Negative charged surface: 168.894  Volume: 120.375
  Hydrophobic surface: 192.407  Hydrophilic surface: 106.451
 
 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.