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CHEMDIV-ZINC06920264

 MMsINC code: MMs01063323
Type: Neutral
Formula: C15H17N3O2
SMILES:   O=C(CCC(=O)Nc1n[nH]c(c1)C)c1ccc(cc1)C
InChI:   InChI=1/C15H17N3O2/c1-10-3-5-12(6-4-10)13(19)7-8-15(20)16-14-9-11(2)17-18-14/h3-6,9H,7-8H2,1-2H3,(H2,16,17,18,20)

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Potential Energy
Epot(MMFF94)=40.5671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -2.98467  SlogP: 2.62814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00772799  Sterimol/B1: 2.37864  Sterimol/B2: 2.51224  Sterimol/B3: 2.77322
  Sterimol/B4: 5.88115  Sterimol/L: 17.9207 
 
 Surface and Volume Properties
  Accessible surface: 538.095  Positive charged surface: 331.471  Negative charged surface: 206.624  Volume: 266
  Hydrophobic surface: 381.033  Hydrophilic surface: 157.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.