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ASINEX-ZINC00363651

 MMsINC code: MMs00124588
Type: Neutral
Formula: C15H9Cl2N3O2
SMILES:   Clc1cc2nc(oc2cc1)/C(=C/Nc1ncc(Cl)cc1)/C=O
InChI:   InChI=1/C15H9Cl2N3O2/c16-10-1-3-13-12(5-10)20-15(22-13)9(8-21)6-18-14-4-2-11(17)7-19-14/h1-8H,(H,18,19)/b9-6-

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Potential Energy
Epot(MMFF94)=69.5316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.162 g/mol  logS: -4.24748  SlogP: 4.1815  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00207982  Sterimol/B1: 2.23276  Sterimol/B2: 2.29753  Sterimol/B3: 2.67838
  Sterimol/B4: 7.76952  Sterimol/L: 17.7121 
 
 Surface and Volume Properties
  Accessible surface: 541.996  Positive charged surface: 250.101  Negative charged surface: 291.895  Volume: 277.625
  Hydrophobic surface: 420.987  Hydrophilic surface: 121.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00124589
ASINEX-ZINC00363651