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COMGENEX-ZINC06765588

 MMsINC code: MMs01201105
Type: Neutral
Formula: C16H19N3O2
SMILES:   O(C)c1ccc(-n2nc(C)c(C(=O)NC3CC3)c2C)cc1
InChI:   InChI=1/C16H19N3O2/c1-10-15(16(20)17-12-4-5-12)11(2)19(18-10)13-6-8-14(21-3)9-7-13/h6-9,12H,4-5H2,1-3H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=82.0919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -2.91446  SlogP: 2.38994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662628  Sterimol/B1: 2.33795  Sterimol/B2: 3.17137  Sterimol/B3: 4.13459
  Sterimol/B4: 7.15216  Sterimol/L: 17.7725 
 
 Surface and Volume Properties
  Accessible surface: 559.359  Positive charged surface: 358.943  Negative charged surface: 200.417  Volume: 285.625
  Hydrophobic surface: 450.161  Hydrophilic surface: 109.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.