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IBS-ZINC02352945

 MMsINC code: MMs01840962
Type: Tautomer
Formula: C17H20ClN5
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(NCCN(C)C)=CC(=N2)C
InChI:   InChI=1/C17H20ClN5/c1-12-10-16(19-8-9-22(2)3)23-17(21-12)15(11-20-23)13-4-6-14(18)7-5-13/h4-7,10-11,19H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.835 g/mol  logS: -4.09086  SlogP: 3.2591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294877  Sterimol/B1: 1.969  Sterimol/B2: 2.55763  Sterimol/B3: 3.9504
  Sterimol/B4: 8.08526  Sterimol/L: 19.7571 
 
 Surface and Volume Properties
  Accessible surface: 611.437  Positive charged surface: 411.133  Negative charged surface: 200.304  Volume: 320.75
  Hydrophobic surface: 564.094  Hydrophilic surface: 47.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01840961
IBS-ZINC02352945