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NCID-ZINC04974930

 MMsINC code: MMs02422990
Type: Neutral
Formula: C13H20ClN5
SMILES:   Clc1nc(nc(n1)NC1CCCC1)NC1CCCC1
InChI:   InChI=1/C13H20ClN5/c14-11-17-12(15-9-5-1-2-6-9)19-13(18-11)16-10-7-3-4-8-10/h9-10H,1-8H2,(H2,15,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-45.5186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.791 g/mol  logS: -4.49447  SlogP: 3.234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561104  Sterimol/B1: 2.72878  Sterimol/B2: 4.28689  Sterimol/B3: 4.46935
  Sterimol/B4: 4.86139  Sterimol/L: 16.3412 
 
 Surface and Volume Properties
  Accessible surface: 543.999  Positive charged surface: 375.64  Negative charged surface: 168.359  Volume: 272
  Hydrophobic surface: 458.545  Hydrophilic surface: 85.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.