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CHEMDIV-ZINC03896473

 MMsINC code: MMs00917924
Type: Tautomer
Formula: C17H17ClN4
SMILES:   Clc1ccc(cc1)-c1nc2n(C=CN=C2)c1NC1CCCC1
InChI:   InChI=1/C17H17ClN4/c18-13-7-5-12(6-8-13)16-17(20-14-3-1-2-4-14)22-10-9-19-11-15(22)21-16/h5-11,14,20H,1-4H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.804 g/mol  logS: -4.19708  SlogP: 4.4187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688118  Sterimol/B1: 2.73986  Sterimol/B2: 3.92727  Sterimol/B3: 5.57298
  Sterimol/B4: 5.80987  Sterimol/L: 14.3763 
 
 Surface and Volume Properties
  Accessible surface: 535.468  Positive charged surface: 324.779  Negative charged surface: 210.689  Volume: 290.875
  Hydrophobic surface: 475.069  Hydrophilic surface: 60.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00917923
CHEMDIV-ZINC03896473