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MAYBRIDGE-ZINC01034924

 MMsINC code: MMs02151062
Type: Neutral
Formula: C15H17N3O2
SMILES:   o1nc(C)c(NC(=O)NC2Cc3c(C2)cccc3)c1C
InChI:   InChI=1/C15H17N3O2/c1-9-14(10(2)20-18-9)17-15(19)16-13-7-11-5-3-4-6-12(11)8-13/h3-6,13H,7-8H2,1-2H3,(H2,16,17,19)

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Potential Energy
Epot(MMFF94)=61.6864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -2.71456  SlogP: 2.58028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275344  Sterimol/B1: 2.43004  Sterimol/B2: 2.74265  Sterimol/B3: 3.08796
  Sterimol/B4: 6.54982  Sterimol/L: 16.0596 
 
 Surface and Volume Properties
  Accessible surface: 512.156  Positive charged surface: 311.892  Negative charged surface: 200.265  Volume: 263.375
  Hydrophobic surface: 437.931  Hydrophilic surface: 74.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.