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CHEMDIV-ZINC07004273

 MMsINC code: MMs01070360
Type: Neutral
Formula: C18H18FN5O2
SMILES:   Fc1cc(NC(=O)C2CCCN(C2)c2ncnc3onc(c23)C)ccc1
InChI:   InChI=1/C18H18FN5O2/c1-11-15-16(20-10-21-18(15)26-23-11)24-7-3-4-12(9-24)17(25)22-14-6-2-5-13(19)8-14/h2,5-6,8,10,12H,3-4,7,9H2,1H3,(H,22,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=107.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.373 g/mol  logS: -4.6976  SlogP: 2.92042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13673  Sterimol/B1: 2.10778  Sterimol/B2: 2.90335  Sterimol/B3: 6.39743
  Sterimol/B4: 7.69408  Sterimol/L: 16.4617 
 
 Surface and Volume Properties
  Accessible surface: 578.89  Positive charged surface: 356.852  Negative charged surface: 218.664  Volume: 318.875
  Hydrophobic surface: 439.615  Hydrophilic surface: 139.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.