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IBS-ZINC05532734

 MMsINC code: MMs01955200
Type: Neutral
Formula: C16H17ClN4
SMILES:   Clc1c2c3ncnc(N4CCC(CC4)C)c3[nH]c2ccc1
InChI:   InChI=1/C16H17ClN4/c1-10-5-7-21(8-6-10)16-15-14(18-9-19-16)13-11(17)3-2-4-12(13)20-15/h2-4,9-10,20H,5-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.793 g/mol  logS: -4.63545  SlogP: 4.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310767  Sterimol/B1: 3.13669  Sterimol/B2: 3.14213  Sterimol/B3: 3.245
  Sterimol/B4: 7.03161  Sterimol/L: 15.6716 
 
 Surface and Volume Properties
  Accessible surface: 520.704  Positive charged surface: 335.926  Negative charged surface: 178.809  Volume: 279.125
  Hydrophobic surface: 417.306  Hydrophilic surface: 103.398
 
 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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Ions/Tautomers related molecules: no related molecules available.