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PUBCHEM-ZINC00513521

 MMsINC code: MMs02697193
Type: Neutral
Formula: C12H17N3O
SMILES:   OC(CNc1nc2c(n1CC)cccc2)C
InChI:   InChI=1/C12H17N3O/c1-3-15-11-7-5-4-6-10(11)14-12(15)13-8-9(2)16/h4-7,9,16H,3,8H2,1-2H3,(H,13,14)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=26.7144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.288 g/mol  logS: -2.54867  SlogP: 2.1153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468013  Sterimol/B1: 2.09265  Sterimol/B2: 2.56075  Sterimol/B3: 3.86052
  Sterimol/B4: 7.78784  Sterimol/L: 14.3337 
 
 Surface and Volume Properties
  Accessible surface: 465.32  Positive charged surface: 319.237  Negative charged surface: 146.083  Volume: 226.375
  Hydrophobic surface: 336.867  Hydrophilic surface: 128.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.