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IBS-ZINC04994093

 MMsINC code: MMs01910570
Type: Neutral
Formula: C22H17ClN5+
SMILES:   Clc1ccc(NC=2n3c([nH+]c4c3cccc4)C(C#N)=C(C)C=2CCC#N)cc1
InChI:   InChI=1/C22H16ClN5/c1-14-17(5-4-12-24)21(26-16-10-8-15(23)9-11-16)28-20-7-3-2-6-19(20)27-22(28)18(14)13-25/h2-3,6-11,26H,4-5H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=64.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.866 g/mol  logS: -5.95482  SlogP: 5.00397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178809  Sterimol/B1: 2.31156  Sterimol/B2: 3.88763  Sterimol/B3: 4.64096
  Sterimol/B4: 10.4387  Sterimol/L: 14.1512 
 
 Surface and Volume Properties
  Accessible surface: 642.347  Positive charged surface: 327.518  Negative charged surface: 314.829  Volume: 367.875
  Hydrophobic surface: 441.73  Hydrophilic surface: 200.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01910571
IBS-ZINC04994093