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PUBCHEM-ZINC04566453

 MMsINC code: MMs03135262
Type: Neutral
Formula: C6H6ClN3O2
SMILES:   Clc1cc([N+](=O)[O-])c(nc1)NC
InChI:   InChI=1/C6H6ClN3O2/c1-8-6-5(10(11)12)2-4(7)3-9-6/h2-3H,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.586 g/mol  logS: -1.75898  SlogP: 1.6849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300191  Sterimol/B1: 2.38482  Sterimol/B2: 2.45889  Sterimol/B3: 3.62439
  Sterimol/B4: 5.63428  Sterimol/L: 11.1426 
 
 Surface and Volume Properties
  Accessible surface: 347.751  Positive charged surface: 181.31  Negative charged surface: 166.442  Volume: 149.625
  Hydrophobic surface: 243.165  Hydrophilic surface: 104.586
 
 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.