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CHEMDIV-ZINC02769710

 MMsINC code: MMs00887846
Type: Neutral
Formula: C14H15N3O2
SMILES:   O(C)c1ccc(cc1)C(NC(=O)c1nccnc1)C
InChI:   InChI=1/C14H15N3O2/c1-10(11-3-5-12(19-2)6-4-11)17-14(18)13-9-15-7-8-16-13/h3-10H,1-2H3,(H,17,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=80.6268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -1.31314  SlogP: 2.0717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608169  Sterimol/B1: 2.25065  Sterimol/B2: 2.29814  Sterimol/B3: 4.65627
  Sterimol/B4: 7.17083  Sterimol/L: 15.3072 
 
 Surface and Volume Properties
  Accessible surface: 505.043  Positive charged surface: 368.327  Negative charged surface: 136.716  Volume: 249.875
  Hydrophobic surface: 403.108  Hydrophilic surface: 101.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.