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IBS-ZINC02309981

 MMsINC code: MMs01829216
Type: Neutral
Formula: C16H18FN3O2
SMILES:   Fc1cc2c3N=CN(CCCOC(C)C)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C16H18FN3O2/c1-10(2)22-7-3-6-20-9-18-14-12-8-11(17)4-5-13(12)19-15(14)16(20)21/h4-5,8-10,19H,3,6-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.337 g/mol  logS: -3.71837  SlogP: 3.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040387  Sterimol/B1: 2.96223  Sterimol/B2: 3.29133  Sterimol/B3: 4.02465
  Sterimol/B4: 4.97471  Sterimol/L: 18.1952 
 
 Surface and Volume Properties
  Accessible surface: 564.132  Positive charged surface: 360.919  Negative charged surface: 197.812  Volume: 285
  Hydrophobic surface: 417.08  Hydrophilic surface: 147.052
 
 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.