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PUBCHEM-ZINC02013025

 MMsINC code: MMs02850306
Type: Neutral
Formula: C11H21N5
SMILES:   n1c(nc(nc1NCC)NCC)C(CC)C
InChI:   InChI=1/C11H21N5/c1-5-8(4)9-14-10(12-6-2)16-11(15-9)13-7-3/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-50.7286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.324 g/mol  logS: -2.81207  SlogP: 2.2487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807989  Sterimol/B1: 2.43154  Sterimol/B2: 4.81051  Sterimol/B3: 4.98655
  Sterimol/B4: 6.52026  Sterimol/L: 13.4346 
 
 Surface and Volume Properties
  Accessible surface: 505.802  Positive charged surface: 393.954  Negative charged surface: 111.848  Volume: 238.75
  Hydrophobic surface: 325.015  Hydrophilic surface: 180.787
 
 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.