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NCID-ZINC01702804

 MMsINC code: MMs02332033
Type: Neutral
Formula: C12H18N4
SMILES:   n1cnc2n(ccc2c1NCCCCC)C
InChI:   InChI=1/C12H18N4/c1-3-4-5-7-13-11-10-6-8-16(2)12(10)15-9-14-11/h6,8-9H,3-5,7H2,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=16.6571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.304 g/mol  logS: -3.37585  SlogP: 2.9296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162271  Sterimol/B1: 2.37537  Sterimol/B2: 2.51299  Sterimol/B3: 4.1303
  Sterimol/B4: 4.92812  Sterimol/L: 16.6854 
 
 Surface and Volume Properties
  Accessible surface: 480.957  Positive charged surface: 380.871  Negative charged surface: 93.9996  Volume: 232.75
  Hydrophobic surface: 364.674  Hydrophilic surface: 116.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.