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IBS-ZINC00184069

 MMsINC code: MMs01731509
Type: Tautomer
Formula: C18H14ClN3
SMILES:   Clc1ccc(cc1)-c1nc2n(c1)-c1c(N2CC=C)cccc1
InChI:   InChI=1/C18H14ClN3/c1-2-11-21-16-5-3-4-6-17(16)22-12-15(20-18(21)22)13-7-9-14(19)10-8-13/h2-10,12H,1,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.784 g/mol  logS: -6.04018  SlogP: 4.8302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025555  Sterimol/B1: 2.097  Sterimol/B2: 2.41546  Sterimol/B3: 3.5962
  Sterimol/B4: 9.31719  Sterimol/L: 16.7093 
 
 Surface and Volume Properties
  Accessible surface: 552.487  Positive charged surface: 268.941  Negative charged surface: 283.546  Volume: 295.375
  Hydrophobic surface: 462.903  Hydrophilic surface: 89.584
 
 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:


MMs01731508
IBS-ZINC00184069