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PUBCHEM-ZINC05589487

 MMsINC code: MMs03315376
Type: Neutral
Formula: C13H16N4O
SMILES:   o1c(nnc1N1CCCCC1)-c1ccccc1N
InChI:   InChI=1/C13H16N4O/c14-11-7-3-2-6-10(11)12-15-16-13(18-12)17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-9,14H2

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Potential Energy
Epot(MMFF94)=88.3707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.298 g/mol  logS: -4.35609  SlogP: 2.3091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274549  Sterimol/B1: 2.75863  Sterimol/B2: 2.81231  Sterimol/B3: 3.19918
  Sterimol/B4: 5.28282  Sterimol/L: 15.3008 
 
 Surface and Volume Properties
  Accessible surface: 467.326  Positive charged surface: 318.3  Negative charged surface: 149.026  Volume: 237.375
  Hydrophobic surface: 354.506  Hydrophilic surface: 112.82
 
 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.