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ENAMINE-ZINC06648525

 MMsINC code: MMs01690083
Type: Tautomer
Formula: C16H19Cl2N5
SMILES:   Clc1cc(ccc1Cl)CNCCCCCc1n[nH]c(N)c1C#N
InChI:   InChI=1/C16H19Cl2N5/c17-13-6-5-11(8-14(13)18)10-21-7-3-1-2-4-15-12(9-19)16(20)23-22-15/h5-6,8,21H,1-4,7,10H2,(H3,20,22,23)

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Potential Energy
Epot(MMFF94)=53.4336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.269 g/mol  logS: -4.00067  SlogP: 3.93935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523761  Sterimol/B1: 2.81773  Sterimol/B2: 3.12058  Sterimol/B3: 4.69993
  Sterimol/B4: 6.09133  Sterimol/L: 20.2406 
 
 Surface and Volume Properties
  Accessible surface: 642.628  Positive charged surface: 360.878  Negative charged surface: 281.751  Volume: 325.5
  Hydrophobic surface: 442.252  Hydrophilic surface: 200.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs01690082
ENAMINE-ZINC06648525