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ENAMINE-ZINC03382483

 MMsINC code: MMs01407883
Type: Neutral
Formula: C15H14FN5O
SMILES:   Fc1ccc(cc1)CCNC(=O)c1nc2n(n1)C(=CC=N2)C
InChI:   InChI=1/C15H14FN5O/c1-10-6-8-18-15-19-13(20-21(10)15)14(22)17-9-7-11-2-4-12(16)5-3-11/h2-6,8H,7,9H2,1H3,(H,17,22)

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Potential Energy
Epot(MMFF94)=80.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.309 g/mol  logS: -3.46584  SlogP: 1.96637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343015  Sterimol/B1: 2.00749  Sterimol/B2: 3.6187  Sterimol/B3: 3.62077
  Sterimol/B4: 6.10041  Sterimol/L: 18.5034 
 
 Surface and Volume Properties
  Accessible surface: 551.282  Positive charged surface: 323.505  Negative charged surface: 227.777  Volume: 273.625
  Hydrophobic surface: 396.305  Hydrophilic surface: 154.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.