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IBS-ZINC05343122

 MMsINC code: MMs01940471
Type: Neutral
Formula: C17H16N4O2
SMILES:   Oc1ccc(cc1-c1n[nH]c(c1)C(=O)Nc1cccnc1)CC
InChI:   InChI=1/C17H16N4O2/c1-2-11-5-6-16(22)13(8-11)14-9-15(21-20-14)17(23)19-12-4-3-7-18-10-12/h3-10,22H,2H2,1H3,(H,19,23)(H,20,21)

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Potential Energy
Epot(MMFF94)=85.4605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -3.70806  SlogP: 2.99197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137628  Sterimol/B1: 2.19059  Sterimol/B2: 2.46846  Sterimol/B3: 3.50323
  Sterimol/B4: 6.30644  Sterimol/L: 18.7657 
 
 Surface and Volume Properties
  Accessible surface: 559.839  Positive charged surface: 365.528  Negative charged surface: 194.31  Volume: 290.375
  Hydrophobic surface: 382.828  Hydrophilic surface: 177.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.