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NCID-ZINC01759931

 MMsINC code: MMs02366744
Type: Neutral
Formula: C14H8Cl2N2O4
SMILES:   Clc1cc(ccc1[N+](=O)[O-])\C=C\c1cc(Cl)c([N+](=O)[O-])cc1
InChI:   InChI=1/C14H8Cl2N2O4/c15-11-7-9(3-5-13(11)17(19)20)1-2-10-4-6-14(18(21)22)12(16)8-10/h1-8H/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.134 g/mol  logS: -7.3081  SlogP: 4.9802  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.29324e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10294  Sterimol/B3: 3.2806
  Sterimol/B4: 6.20363  Sterimol/L: 17.2621 
 
 Surface and Volume Properties
  Accessible surface: 520.997  Positive charged surface: 147.732  Negative charged surface: 373.265  Volume: 269.125
  Hydrophobic surface: 374.48  Hydrophilic surface: 146.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.