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CHEMDIV-ZINC06737330

 MMsINC code: MMs01005548
Type: Neutral
Formula: C14H15FN4O2
SMILES:   Fc1ccc(cc1)CN1CNc2n(ncc2C(OC)=O)C1
InChI:   InChI=1/C14H15FN4O2/c1-21-14(20)12-6-17-19-9-18(8-16-13(12)19)7-10-2-4-11(15)5-3-10/h2-6,16H,7-9H2,1H3

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Potential Energy
Epot(MMFF94)=105.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.298 g/mol  logS: -1.72499  SlogP: 2.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709683  Sterimol/B1: 2.54936  Sterimol/B2: 3.70556  Sterimol/B3: 3.71184
  Sterimol/B4: 6.38648  Sterimol/L: 15.7227 
 
 Surface and Volume Properties
  Accessible surface: 518.25  Positive charged surface: 354.826  Negative charged surface: 163.425  Volume: 262.25
  Hydrophobic surface: 411.569  Hydrophilic surface: 106.681
 
 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.