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CHEMDIV-ZINC05560896

 MMsINC code: MMs00996708
Type: Tautomer
Formula: C19H22ClN5
SMILES:   Clc1ccc(cc1)-c1c2n(nc1C)C(N1CCN(CC1)C)=CC(=N2)C
InChI:   InChI=1/C19H22ClN5/c1-13-12-17(24-10-8-23(3)9-11-24)25-19(21-13)18(14(2)22-25)15-4-6-16(20)7-5-15/h4-7,12H,8-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.873 g/mol  logS: -4.68404  SlogP: 3.66372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587927  Sterimol/B1: 1.969  Sterimol/B2: 3.33581  Sterimol/B3: 3.92873
  Sterimol/B4: 9.43028  Sterimol/L: 18.544 
 
 Surface and Volume Properties
  Accessible surface: 618.654  Positive charged surface: 414.386  Negative charged surface: 204.268  Volume: 341.25
  Hydrophobic surface: 585.848  Hydrophilic surface: 32.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00996707
CHEMDIV-ZINC05560896