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ASINEX-ZINC04910328

 MMsINC code: MMs00403463
Type: Neutral
Formula: C19H21FN6O2
SMILES:   Fc1cc(ccc1)C(=O)NC1CCN(CC1)Cc1nnnn1Cc1occc1
InChI:   InChI=1/C19H21FN6O2/c20-15-4-1-3-14(11-15)19(27)21-16-6-8-25(9-7-16)13-18-22-23-24-26(18)12-17-5-2-10-28-17/h1-5,10-11,16H,6-9,12-13H2,(H,21,27)

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Potential Energy
Epot(MMFF94)=47.4269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.415 g/mol  logS: -3.24004  SlogP: 2.3807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608413  Sterimol/B1: 3.93724  Sterimol/B2: 4.2961  Sterimol/B3: 4.30655
  Sterimol/B4: 4.89767  Sterimol/L: 20.2979 
 
 Surface and Volume Properties
  Accessible surface: 650.633  Positive charged surface: 357.902  Negative charged surface: 259.531  Volume: 352.125
  Hydrophobic surface: 553.547  Hydrophilic surface: 97.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00403464
ASINEX-ZINC04910328