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CHEMBLOCK-ZINC02330171

 MMsINC code: MMs00531196
Type: Neutral
Formula: C13H18N4
SMILES:   [nH]1nc2nc(c3CCCc3c2c1N)CCCC
InChI:   InChI=1/C13H18N4/c1-2-3-7-10-8-5-4-6-9(8)11-12(14)16-17-13(11)15-10/h2-7H2,1H3,(H3,14,15,16,17)

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Potential Energy
Epot(MMFF94)=64.4822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.315 g/mol  logS: -4.27183  SlogP: 2.37131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716388  Sterimol/B1: 2.2189  Sterimol/B2: 4.34957  Sterimol/B3: 4.48258
  Sterimol/B4: 5.68036  Sterimol/L: 14.3498 
 
 Surface and Volume Properties
  Accessible surface: 463.725  Positive charged surface: 322.984  Negative charged surface: 134.239  Volume: 234.125
  Hydrophobic surface: 302.962  Hydrophilic surface: 160.763
 
 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.