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ASINEX-ZINC00377327

 MMsINC code: MMs00126409
Type: Neutral
Formula: C12H17N3O
SMILES:   Oc1nn(c2nc(cc(c12)C)C)C(CC)C
InChI:   InChI=1/C12H17N3O/c1-5-9(4)15-11-10(12(16)14-15)7(2)6-8(3)13-11/h6,9H,5H2,1-4H3,(H,14,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=46.6605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.288 g/mol  logS: -3.13334  SlogP: 2.82024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960599  Sterimol/B1: 2.43301  Sterimol/B2: 4.70904  Sterimol/B3: 4.80616
  Sterimol/B4: 5.73102  Sterimol/L: 12.5178 
 
 Surface and Volume Properties
  Accessible surface: 459.772  Positive charged surface: 308.183  Negative charged surface: 145.699  Volume: 225.125
  Hydrophobic surface: 341.116  Hydrophilic surface: 118.656
 
 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.