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CHEMBLOCK-ZINC02434653

 MMsINC code: MMs00531692
Type: Neutral
Formula: C14H21N3O
SMILES:   Oc1nn(c2nc(cc(c12)C)C)C(CCCC)C
InChI:   InChI=1/C14H21N3O/c1-5-6-7-11(4)17-13-12(14(18)16-17)9(2)8-10(3)15-13/h8,11H,5-7H2,1-4H3,(H,16,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=46.3789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.342 g/mol  logS: -4.16378  SlogP: 3.60044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876785  Sterimol/B1: 2.7772  Sterimol/B2: 4.69484  Sterimol/B3: 5.10301
  Sterimol/B4: 5.70092  Sterimol/L: 15.2258 
 
 Surface and Volume Properties
  Accessible surface: 518.389  Positive charged surface: 361.554  Negative charged surface: 150.669  Volume: 261.5
  Hydrophobic surface: 401.08  Hydrophilic surface: 117.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.