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ASINEX-ZINC00027685

 MMsINC code: MMs00059410
Type: Neutral
Formula: C14H7ClN2O5
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C=1OC(=O)/C(/N=1)=C\c1occc1
InChI:   InChI=1/C14H7ClN2O5/c15-10-4-3-8(6-12(10)17(19)20)13-16-11(14(18)22-13)7-9-2-1-5-21-9/h1-7H/b11-7+

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Potential Energy
Epot(MMFF94)=107.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.672 g/mol  logS: -6.3331  SlogP: 3.1857  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.22062e-07  Sterimol/B1: 2.09729  Sterimol/B2: 2.10282  Sterimol/B3: 4.4711
  Sterimol/B4: 4.58081  Sterimol/L: 17.278 
 
 Surface and Volume Properties
  Accessible surface: 513.037  Positive charged surface: 206.849  Negative charged surface: 306.188  Volume: 256.375
  Hydrophobic surface: 366.11  Hydrophilic surface: 146.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.