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CHEMBLOCK-ZINC00184116

 MMsINC code: MMs00502093
Type: Neutral
Formula: C17H20N6O2
SMILES:   o1nc2nc(N3CCCCC3C)c(nc2n1)Nc1ccccc1OC
InChI:   InChI=1/C17H20N6O2/c1-11-7-5-6-10-23(11)17-16(19-14-15(20-17)22-25-21-14)18-12-8-3-4-9-13(12)24-2/h3-4,8-9,11H,5-7,10H2,1-2H3,(H,18,19,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=187.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.387 g/mol  logS: -5.09936  SlogP: 3.1438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152067  Sterimol/B1: 2.36081  Sterimol/B2: 4.9741  Sterimol/B3: 6.18849
  Sterimol/B4: 7.60042  Sterimol/L: 14.1574 
 
 Surface and Volume Properties
  Accessible surface: 564.157  Positive charged surface: 393.651  Negative charged surface: 170.506  Volume: 314.5
  Hydrophobic surface: 411.931  Hydrophilic surface: 152.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.