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CHEMDIV-ZINC06747838

 MMsINC code: MMs01010154
Type: Neutral
Formula: C15H17N3O2
SMILES:   Oc1cc(ccc1)C1N(CCC)C(=O)c2[nH]nc(c12)C
InChI:   InChI=1/C15H17N3O2/c1-3-7-18-14(10-5-4-6-11(19)8-10)12-9(2)16-17-13(12)15(18)20/h4-6,8,14,19H,3,7H2,1-2H3,(H,16,17)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=67.5106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -2.3847  SlogP: 2.47442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1885  Sterimol/B1: 3.11223  Sterimol/B2: 4.47639  Sterimol/B3: 4.50866
  Sterimol/B4: 6.96802  Sterimol/L: 12.4742 
 
 Surface and Volume Properties
  Accessible surface: 484.309  Positive charged surface: 311.869  Negative charged surface: 172.439  Volume: 260.25
  Hydrophobic surface: 303.26  Hydrophilic surface: 181.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.