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ASINEX-ZINC00027686

 MMsINC code: MMs00059411
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)=97.6648 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: 3.84156e-07  Sterimol/B1: 2.09994  Sterimol/B2: 2.10032  Sterimol/B3: 3.20639
  Sterimol/B4: 7.05541  Sterimol/L: 16.0176 
 
 Surface and Volume Properties
  Accessible surface: 514.27  Positive charged surface: 195.158  Negative charged surface: 319.111  Volume: 258
  Hydrophobic surface: 356.178  Hydrophilic surface: 158.092
 
 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.