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NCID-ZINC01572341

 MMsINC code: MMs02232116
Type: Neutral
Formula: C7H3ClN4O4
SMILES:   Clc1n([N+](=O)[O-])nc2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C7H3ClN4O4/c8-7-5-3-4(11(13)14)1-2-6(5)9-10(7)12(15)16/h1-3H

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Potential Energy
Epot(MMFF94)=103.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.578 g/mol  logS: -4.27002  SlogP: 1.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.02995e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09896  Sterimol/B3: 3.19205
  Sterimol/B4: 5.81144  Sterimol/L: 12.5427 
 
 Surface and Volume Properties
  Accessible surface: 378.546  Positive charged surface: 81.399  Negative charged surface: 291.612  Volume: 169.375
  Hydrophobic surface: 182.412  Hydrophilic surface: 196.134
 
 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.