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CHEMDIV-ZINC06736853

 MMsINC code: MMs01004928
Type: Neutral
Formula: C17H16N4O2
SMILES:   O(C)c1cc(ccc1)-c1n[nH]c(c1)C(=O)NCc1cccnc1
InChI:   InChI=1/C17H16N4O2/c1-23-14-6-2-5-13(8-14)15-9-16(21-20-15)17(22)19-11-12-4-3-7-18-10-12/h2-10H,11H2,1H3,(H,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=52.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -3.07529  SlogP: 2.6767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216357  Sterimol/B1: 2.45115  Sterimol/B2: 3.55044  Sterimol/B3: 3.6885
  Sterimol/B4: 5.93766  Sterimol/L: 19.1107 
 
 Surface and Volume Properties
  Accessible surface: 577.921  Positive charged surface: 384.375  Negative charged surface: 193.546  Volume: 292.5
  Hydrophobic surface: 439.279  Hydrophilic surface: 138.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.