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CHEMDIV-ZINC00135874

 MMsINC code: MMs00834367
Type: Neutral
Formula: C17H18F2N4O
SMILES:   Fc1cc(NC(=O)CN2CCN(CC2)c2ncccc2)ccc1F
InChI:   InChI=1/C17H18F2N4O/c18-14-5-4-13(11-15(14)19)21-17(24)12-22-7-9-23(10-8-22)16-3-1-2-6-20-16/h1-6,11H,7-10,12H2,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.354 g/mol  logS: -2.99853  SlogP: 2.1205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506206  Sterimol/B1: 2.32341  Sterimol/B2: 2.56988  Sterimol/B3: 4.1758
  Sterimol/B4: 6.20404  Sterimol/L: 18.1913 
 
 Surface and Volume Properties
  Accessible surface: 571.834  Positive charged surface: 382.754  Negative charged surface: 189.08  Volume: 301.5
  Hydrophobic surface: 512.913  Hydrophilic surface: 58.921
 
 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


MMs00834368
CHEMDIV-ZINC00135874