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NCID-ZINC05496775

 MMsINC code: MMs02468110
Type: Neutral
Formula: C6H4ClN3O3
SMILES:   Clc1cc([N+](=O)[O-])c(nc1)NC=O
InChI:   InChI=1/C6H4ClN3O3/c7-4-1-5(10(12)13)6(8-2-4)9-3-11/h1-3H,(H,8,9,11)

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Potential Energy
Epot(MMFF94)=39.1495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.569 g/mol  logS: -2.06089  SlogP: 1.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114615  Sterimol/B1: 2.41559  Sterimol/B2: 2.4277  Sterimol/B3: 4.32021
  Sterimol/B4: 4.85057  Sterimol/L: 11.2035 
 
 Surface and Volume Properties
  Accessible surface: 348.595  Positive charged surface: 157.698  Negative charged surface: 190.896  Volume: 149.375
  Hydrophobic surface: 178.622  Hydrophilic surface: 169.973
 
 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.