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CHEMBRIDGE-ZINC00572677

 MMsINC code: MMs00632589
Type: Tautomer
Formula: C14H10Cl2N2
SMILES:   Clc1cc(Cl)ccc1Cn1c2c(nc1)cccc2
InChI:   InChI=1/C14H10Cl2N2/c15-11-6-5-10(12(16)7-11)8-18-9-17-13-3-1-2-4-14(13)18/h1-7,9H,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.154 g/mol  logS: -4.93507  SlogP: 4.6578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135928  Sterimol/B1: 3.18528  Sterimol/B2: 3.37866  Sterimol/B3: 4.40851
  Sterimol/B4: 5.72352  Sterimol/L: 13.1112 
 
 Surface and Volume Properties
  Accessible surface: 454.178  Positive charged surface: 201.932  Negative charged surface: 252.246  Volume: 244.75
  Hydrophobic surface: 415.395  Hydrophilic surface: 38.783
 
 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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Parent related molecule:


MMs00632588
CHEMBRIDGE-ZINC00572677