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ENAMINE-ZINC06602070

 MMsINC code: MMs01683191
Type: Tautomer
Formula: C15H19Cl2N3
SMILES:   Clc1cc(Cl)ccc1CNCCCn1nc(cc1C)C
InChI:   InChI=1/C15H19Cl2N3/c1-11-8-12(2)20(19-11)7-3-6-18-10-13-4-5-14(16)9-15(13)17/h4-5,8-9,18H,3,6-7,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.244 g/mol  logS: -3.5469  SlogP: 4.51944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772933  Sterimol/B1: 2.45857  Sterimol/B2: 3.49628  Sterimol/B3: 4.49068
  Sterimol/B4: 6.53806  Sterimol/L: 17.9437 
 
 Surface and Volume Properties
  Accessible surface: 579.03  Positive charged surface: 313.962  Negative charged surface: 265.069  Volume: 295.625
  Hydrophobic surface: 544.078  Hydrophilic surface: 34.952
 
 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:


MMs01683190
ENAMINE-ZINC06602070