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ENAMINE-ZINC05266427

 MMsINC code: MMs01605357
Type: Tautomer
Formula: C19H14ClN3
SMILES:   Clc1cc2nc(n(c2cc1)Cc1ccccc1)-c1ncccc1
InChI:   InChI=1/C19H14ClN3/c20-15-9-10-18-17(12-15)22-19(16-8-4-5-11-21-16)23(18)13-14-6-2-1-3-7-14/h1-12H,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.795 g/mol  logS: -5.5971  SlogP: 5.0664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11191  Sterimol/B1: 2.1511  Sterimol/B2: 2.3154  Sterimol/B3: 4.86347
  Sterimol/B4: 8.93618  Sterimol/L: 14.7981 
 
 Surface and Volume Properties
  Accessible surface: 541.327  Positive charged surface: 272.388  Negative charged surface: 268.939  Volume: 301
  Hydrophobic surface: 507.036  Hydrophilic surface: 34.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01605356
ENAMINE-ZINC05266427