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IFLAB-ZINC05268151

 MMsINC code: MMs02088891
Type: Neutral
Formula: C18H17N3O2
SMILES:   o1c(nnc1NC(=O)Cc1ccc(cc1C)C)-c1ccccc1
InChI:   InChI=1/C18H17N3O2/c1-12-8-9-15(13(2)10-12)11-16(22)19-18-21-20-17(23-18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,21,22)

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Potential Energy
Epot(MMFF94)=70.0955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -6.93295  SlogP: 3.53461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500243  Sterimol/B1: 2.52986  Sterimol/B2: 4.00181  Sterimol/B3: 4.39709
  Sterimol/B4: 5.46792  Sterimol/L: 19.2776 
 
 Surface and Volume Properties
  Accessible surface: 579.577  Positive charged surface: 335.947  Negative charged surface: 243.63  Volume: 299.5
  Hydrophobic surface: 466.989  Hydrophilic surface: 112.588
 
 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.