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NCID-ZINC04353430

 MMsINC code: MMs02383796
Type: Neutral
Formula: C13H22N6
SMILES:   [nH]1ncc2c1nc(nc2NCCCC)NCCCC
InChI:   InChI=1/C13H22N6/c1-3-5-7-14-11-10-9-16-19-12(10)18-13(17-11)15-8-6-4-2/h9H,3-8H2,1-2H3,(H3,14,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=0.966699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.361 g/mol  logS: -3.92928  SlogP: 2.7769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171008  Sterimol/B1: 2.37532  Sterimol/B2: 2.37545  Sterimol/B3: 2.54024
  Sterimol/B4: 9.0397  Sterimol/L: 17.4322 
 
 Surface and Volume Properties
  Accessible surface: 562.308  Positive charged surface: 456.912  Negative charged surface: 99.4195  Volume: 275.875
  Hydrophobic surface: 384.238  Hydrophilic surface: 178.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.