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ENAMINE-ZINC03328585

 MMsINC code: MMs01375144
Type: Neutral
Formula: C15H8Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1\C=C(\C#N)/c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H8Cl2N2O2/c16-12-6-5-10(14(17)8-12)7-11(9-18)13-3-1-2-4-15(13)19(20)21/h1-8H/b11-7+

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Potential Energy
Epot(MMFF94)=95.7808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.147 g/mol  logS: -6.27793  SlogP: 4.96578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558787  Sterimol/B1: 3.45243  Sterimol/B2: 3.52405  Sterimol/B3: 3.87942
  Sterimol/B4: 6.34123  Sterimol/L: 15.5104 
 
 Surface and Volume Properties
  Accessible surface: 500.945  Positive charged surface: 165.868  Negative charged surface: 335.077  Volume: 265.75
  Hydrophobic surface: 389.044  Hydrophilic surface: 111.901
 
 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.