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PUBCHEM-ZINC02013022

 MMsINC code: MMs02850304
Type: Neutral
Formula: C13H25N5
SMILES:   n1c(nc(nc1NCCC)NCCC)C(CC)C
InChI:   InChI=1/C13H25N5/c1-5-8-14-12-16-11(10(4)7-3)17-13(18-12)15-9-6-2/h10H,5-9H2,1-4H3,(H2,14,15,16,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=-50.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.378 g/mol  logS: -3.21561  SlogP: 3.0289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643735  Sterimol/B1: 2.44662  Sterimol/B2: 3.22298  Sterimol/B3: 4.02134
  Sterimol/B4: 10.0603  Sterimol/L: 14.3023 
 
 Surface and Volume Properties
  Accessible surface: 561.519  Positive charged surface: 441.799  Negative charged surface: 119.72  Volume: 274.25
  Hydrophobic surface: 389.292  Hydrophilic surface: 172.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.