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CHEMBRIDGE-ZINC00440512

 MMsINC code: MMs00615957
Type: Tautomer
Formula: C16H11Cl2N3
SMILES:   Clc1cc(Cl)ccc1\C=N\c1cc(ccc1)-c1nc[nH]c1
InChI:   InChI=1/C16H11Cl2N3/c17-13-5-4-12(15(18)7-13)8-20-14-3-1-2-11(6-14)16-9-19-10-21-16/h1-10H,(H,19,21)/b20-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.191 g/mol  logS: -5.7776  SlogP: 5.1341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239243  Sterimol/B1: 2.54732  Sterimol/B2: 2.95203  Sterimol/B3: 3.45548
  Sterimol/B4: 7.35012  Sterimol/L: 17.6446 
 
 Surface and Volume Properties
  Accessible surface: 536.968  Positive charged surface: 271.256  Negative charged surface: 265.712  Volume: 281
  Hydrophobic surface: 461.404  Hydrophilic surface: 75.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00615956
CHEMBRIDGE-ZINC00440512