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PUBCHEM-ZINC05932720

 MMsINC code: MMs03450641
Type: Neutral
Formula: C13H17N5O2
SMILES:   OCC1CC(n2cc(c3c2ncnc3N)C(=O)N)CC1
InChI:   InChI=1/C13H17N5O2/c14-11-10-9(12(15)20)4-18(13(10)17-6-16-11)8-2-1-7(3-8)5-19/h4,6-8,19H,1-3,5H2,(H2,15,20)(H2,14,16,17)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=27.2635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.312 g/mol  logS: -2.62091  SlogP: 0.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857837  Sterimol/B1: 3.34501  Sterimol/B2: 3.75159  Sterimol/B3: 4.82846
  Sterimol/B4: 6.18733  Sterimol/L: 14.4912 
 
 Surface and Volume Properties
  Accessible surface: 490.07  Positive charged surface: 369.848  Negative charged surface: 115.011  Volume: 252.5
  Hydrophobic surface: 219.99  Hydrophilic surface: 270.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.