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IFLAB-ZINC02707561

 MMsINC code: MMs01997414
Type: Tautomer
Formula: C18H19ClN4
SMILES:   Clc1ccc(N2CCN(CC2)c2nc3c(n2C)cccc3)cc1
InChI:   InChI=1/C18H19ClN4/c1-21-17-5-3-2-4-16(17)20-18(21)23-12-10-22(11-13-23)15-8-6-14(19)7-9-15/h2-9H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.831 g/mol  logS: -4.83262  SlogP: 3.9125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634438  Sterimol/B1: 2.21407  Sterimol/B2: 2.50685  Sterimol/B3: 4.53609
  Sterimol/B4: 6.47264  Sterimol/L: 19.0138 
 
 Surface and Volume Properties
  Accessible surface: 567.877  Positive charged surface: 353.822  Negative charged surface: 214.056  Volume: 309.625
  Hydrophobic surface: 529.13  Hydrophilic surface: 38.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01997413
IFLAB-ZINC02707561