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IFLAB-ZINC04853467

 MMsINC code: MMs02066225
Type: Neutral
Formula: C17H25N5O2
SMILES:   O=C1N(CC(=O)NC(C)(C)C)C(n2nc(cc2C)C)=NC(C)=C1C
InChI:   InChI=1/C17H25N5O2/c1-10-8-11(2)22(20-10)16-18-13(4)12(3)15(24)21(16)9-14(23)19-17(5,6)7/h8H,9H2,1-7H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=93.0999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.42 g/mol  logS: -2.84505  SlogP: 1.75484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105362  Sterimol/B1: 2.74084  Sterimol/B2: 2.92289  Sterimol/B3: 4.48928
  Sterimol/B4: 8.80965  Sterimol/L: 14.3714 
 
 Surface and Volume Properties
  Accessible surface: 571.561  Positive charged surface: 382.605  Negative charged surface: 188.956  Volume: 329.5
  Hydrophobic surface: 446.665  Hydrophilic surface: 124.896
 
 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: no related molecules available.