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IFLAB-ZINC00151529

 MMsINC code: MMs01976448
Type: Tautomer
Formula: C14H10Cl2N2
SMILES:   Clc1cc(Cl)ccc1-c1nc2n(c1)C=CC(=C2)C
InChI:   InChI=1/C14H10Cl2N2/c1-9-4-5-18-8-13(17-14(18)6-9)11-3-2-10(15)7-12(11)16/h2-8H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.154 g/mol  logS: -4.80988  SlogP: 4.7445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00455451  Sterimol/B1: 2.34721  Sterimol/B2: 2.40117  Sterimol/B3: 3.88095
  Sterimol/B4: 5.16711  Sterimol/L: 16.1191 
 
 Surface and Volume Properties
  Accessible surface: 472.352  Positive charged surface: 202.476  Negative charged surface: 269.875  Volume: 245.125
  Hydrophobic surface: 452.854  Hydrophilic surface: 19.498
 
 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:


MMs01976447
IFLAB-ZINC00151529