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ASINEX-ZINC00416990

 MMsINC code: MMs00131805
Type: Neutral
Formula: C16H16FN5
SMILES:   Fc1ccccc1Cn1nc(nn1)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H16FN5/c1-21(2)14-9-7-12(8-10-14)16-18-20-22(19-16)11-13-5-3-4-6-15(13)17/h3-10H,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=87.1109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.337 g/mol  logS: -3.90542  SlogP: 2.8599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592934  Sterimol/B1: 2.96018  Sterimol/B2: 3.65099  Sterimol/B3: 4.7632
  Sterimol/B4: 5.09203  Sterimol/L: 16.4552 
 
 Surface and Volume Properties
  Accessible surface: 549.665  Positive charged surface: 348.817  Negative charged surface: 200.848  Volume: 282.875
  Hydrophobic surface: 482.89  Hydrophilic surface: 66.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.