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CHEMDIV-ZINC06821778

 MMsINC code: MMs01044129
Type: Neutral
Formula: C17H19N3O2
SMILES:   o1c(nnc1C(=O)NCCC=1CCCCC=1)-c1ccccc1
InChI:   InChI=1/C17H19N3O2/c21-15(18-12-11-13-7-3-1-4-8-13)17-20-19-16(22-17)14-9-5-2-6-10-14/h2,5-7,9-10H,1,3-4,8,11-12H2,(H,18,21)

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Potential Energy
Epot(MMFF94)=56.8079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -5.29721  SlogP: 3.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266896  Sterimol/B1: 3.42267  Sterimol/B2: 3.45691  Sterimol/B3: 3.52482
  Sterimol/B4: 4.08819  Sterimol/L: 20.1723 
 
 Surface and Volume Properties
  Accessible surface: 583.404  Positive charged surface: 363.344  Negative charged surface: 220.059  Volume: 293.625
  Hydrophobic surface: 443.745  Hydrophilic surface: 139.659
 
 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.