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CHEMBLOCK-ZINC00087032

 MMsINC code: MMs00495524
Type: Neutral
Formula: C14H21ClN4
SMILES:   Clc1nc(nc(N2CCCCC2)c1)N1CCCCC1
InChI:   InChI=1/C14H21ClN4/c15-12-11-13(18-7-3-1-4-8-18)17-14(16-12)19-9-5-2-6-10-19/h11H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.803 g/mol  logS: -3.60941  SlogP: 3.1106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515464  Sterimol/B1: 2.52482  Sterimol/B2: 3.91986  Sterimol/B3: 4.35502
  Sterimol/B4: 6.71248  Sterimol/L: 14.2637 
 
 Surface and Volume Properties
  Accessible surface: 515.219  Positive charged surface: 371.252  Negative charged surface: 143.967  Volume: 270.25
  Hydrophobic surface: 463.846  Hydrophilic surface: 51.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.