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IFLAB-ZINC05255877

 MMsINC code: MMs02085640
Type: Neutral
Formula: C14H19ClN6
SMILES:   Clc1cccc(Nc2nc(nc(n2)NCC)NCC)c1C
InChI:   InChI=1/C14H19ClN6/c1-4-16-12-19-13(17-5-2)21-14(20-12)18-11-8-6-7-10(15)9(11)3/h6-8H,4-5H2,1-3H3,(H3,16,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.3215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.801 g/mol  logS: -5.01784  SlogP: 3.44062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381273  Sterimol/B1: 2.03472  Sterimol/B2: 2.51269  Sterimol/B3: 3.39576
  Sterimol/B4: 10.6225  Sterimol/L: 15.0899 
 
 Surface and Volume Properties
  Accessible surface: 562.643  Positive charged surface: 372.245  Negative charged surface: 190.399  Volume: 290.25
  Hydrophobic surface: 400.814  Hydrophilic surface: 161.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.