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IFLAB-ZINC04374996

 MMsINC code: MMs02049758
Type: Neutral
Formula: C11H18N6O2
SMILES:   OCCN(C)c1nc(NCCO)c2c(n1)n(nc2)C
InChI:   InChI=1/C11H18N6O2/c1-16(4-6-19)11-14-9(12-3-5-18)8-7-13-17(2)10(8)15-11/h7,18-19H,3-6H2,1-2H3,(H,12,14,15)

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Potential Energy
Epot(MMFF94)=36.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.305 g/mol  logS: -1.46076  SlogP: -0.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815918  Sterimol/B1: 2.50703  Sterimol/B2: 3.20204  Sterimol/B3: 3.26378
  Sterimol/B4: 9.44468  Sterimol/L: 12.3459 
 
 Surface and Volume Properties
  Accessible surface: 510.129  Positive charged surface: 451.063  Negative charged surface: 53.5056  Volume: 251.375
  Hydrophobic surface: 347.72  Hydrophilic surface: 162.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.