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PUBCHEM-ZINC06481356

 MMsINC code: MMs03757737
Type: Neutral
Formula: C14H18N6O
SMILES:   OCC1CC(n2c3ncnc4N(N=C(N)c(c34)c2)C)CC1
InChI:   InChI=1/C14H18N6O/c1-19-13-11-10(12(15)18-19)5-20(14(11)17-7-16-13)9-3-2-8(4-9)6-21/h5,7-9,21H,2-4,6H2,1H3,(H2,15,18)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=81.9139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.339 g/mol  logS: -2.94603  SlogP: 0.9304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680576  Sterimol/B1: 3.26606  Sterimol/B2: 3.89905  Sterimol/B3: 5.2046
  Sterimol/B4: 5.5515  Sterimol/L: 15.4489 
 
 Surface and Volume Properties
  Accessible surface: 515.607  Positive charged surface: 416.023  Negative charged surface: 94.3889  Volume: 269.625
  Hydrophobic surface: 305.18  Hydrophilic surface: 210.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.