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IFLAB-ZINC05255962

 MMsINC code: MMs02085693
Type: Neutral
Formula: C12H22N6
SMILES:   n1c(nc(nc1NCC)NCC)NC1CCCC1
InChI:   InChI=1/C12H22N6/c1-3-13-10-16-11(14-4-2)18-12(17-10)15-9-7-5-6-8-9/h9H,3-8H2,1-2H3,(H3,13,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-71.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.35 g/mol  logS: -3.25514  SlogP: 2.0897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548785  Sterimol/B1: 1.969  Sterimol/B2: 3.44736  Sterimol/B3: 3.54729
  Sterimol/B4: 9.40364  Sterimol/L: 14.9012 
 
 Surface and Volume Properties
  Accessible surface: 529.055  Positive charged surface: 428.224  Negative charged surface: 100.831  Volume: 261
  Hydrophobic surface: 367.541  Hydrophilic surface: 161.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.