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PUBCHEM-ZINC03908856

 MMsINC code: MMs03084203
Type: Neutral
Formula: C6H6ClN3O3
SMILES:   ClCC1Oc2n(C1)c([N+](=O)[O-])cn2
InChI:   InChI=1/C6H6ClN3O3/c7-1-4-3-9-5(10(11)12)2-8-6(9)13-4/h2,4H,1,3H2/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=42.9702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.585 g/mol  logS: -2.55084  SlogP: 1.0575  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.054982  Sterimol/B1: 2.56924  Sterimol/B2: 2.76861  Sterimol/B3: 3.07161
  Sterimol/B4: 5.40126  Sterimol/L: 12.2161 
 
 Surface and Volume Properties
  Accessible surface: 355.752  Positive charged surface: 167.946  Negative charged surface: 187.806  Volume: 153.875
  Hydrophobic surface: 153.525  Hydrophilic surface: 202.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.