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ENAMINE-ZINC06553489

 MMsINC code: MMs01673119
Type: Neutral
Formula: C16H17BrFN5O
SMILES:   Brc1cc(F)c(NC(=O)CN2CCN(CC2)c2ncccn2)cc1
InChI:   InChI=1/C16H17BrFN5O/c17-12-2-3-14(13(18)10-12)21-15(24)11-22-6-8-23(9-7-22)16-19-4-1-5-20-16/h1-5,10H,6-9,11H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=126.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.248 g/mol  logS: -4.24542  SlogP: 2.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470463  Sterimol/B1: 3.33457  Sterimol/B2: 3.40844  Sterimol/B3: 3.62445
  Sterimol/B4: 5.60826  Sterimol/L: 19.04 
 
 Surface and Volume Properties
  Accessible surface: 603.415  Positive charged surface: 388.79  Negative charged surface: 214.625  Volume: 320.75
  Hydrophobic surface: 532.945  Hydrophilic surface: 70.47
 
 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


MMs01673120
ENAMINE-ZINC06553489