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ENAMINE-ZINC06584201

 MMsINC code: MMs01677618
Type: Tautomer
Formula: C16H11ClN4
SMILES:   Clc1cc(ccc1)-c1n[nH]cc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H11ClN4/c17-11-5-3-4-10(8-11)15-12(9-18-21-15)16-19-13-6-1-2-7-14(13)20-16/h1-9H,(H,18,21)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.745 g/mol  logS: -6.05575  SlogP: 4.2734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286518  Sterimol/B1: 2.4815  Sterimol/B2: 3.73355  Sterimol/B3: 4.93173
  Sterimol/B4: 6.40366  Sterimol/L: 13.5833 
 
 Surface and Volume Properties
  Accessible surface: 491.673  Positive charged surface: 242.504  Negative charged surface: 249.169  Volume: 266
  Hydrophobic surface: 379.169  Hydrophilic surface: 112.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs01677617
ENAMINE-ZINC06584201