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ASINEX-ZINC04040746

 MMsINC code: MMs00297999
Type: Neutral
Formula: C15H21N3O2
SMILES:   O1CCC(n2nc(O)c3c2nc(cc3C)C)CC1(C)C
InChI:   InChI=1/C15H21N3O2/c1-9-7-10(2)16-13-12(9)14(19)17-18(13)11-5-6-20-15(3,4)8-11/h7,11H,5-6,8H2,1-4H3,(H,17,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=65.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -3.62659  SlogP: 2.97934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120498  Sterimol/B1: 3.59651  Sterimol/B2: 3.80747  Sterimol/B3: 4.7287
  Sterimol/B4: 6.61629  Sterimol/L: 14.0032 
 
 Surface and Volume Properties
  Accessible surface: 520.754  Positive charged surface: 368.225  Negative charged surface: 146.991  Volume: 273.625
  Hydrophobic surface: 403.718  Hydrophilic surface: 117.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.