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PUBCHEM-ZINC00013201

 MMsINC code: MMs02626532
Type: Neutral
Formula: C15H14FN3O
SMILES:   FCCN1c2c(N(C)C(=O)c3cccnc13)cccc2
InChI:   InChI=1/C15H14FN3O/c1-18-12-6-2-3-7-13(12)19(10-8-16)14-11(15(18)20)5-4-9-17-14/h2-7,9H,8,10H2,1H3

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Potential Energy
Epot(MMFF94)=115.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.295 g/mol  logS: -2.73146  SlogP: 2.7792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.278446  Sterimol/B1: 2.50377  Sterimol/B2: 2.5399  Sterimol/B3: 4.8252
  Sterimol/B4: 7.71906  Sterimol/L: 11.5879 
 
 Surface and Volume Properties
  Accessible surface: 463.845  Positive charged surface: 302.689  Negative charged surface: 161.156  Volume: 252.125
  Hydrophobic surface: 386.137  Hydrophilic surface: 77.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.