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IBS-ZINC02337936

 MMsINC code: MMs01836392
Type: Neutral
Formula: C15H17N5O
SMILES:   O=C1NC(=NC(=C1C#N)c1ccc(cc1)C(C)(C)C)NN
InChI:   InChI=1/C15H17N5O/c1-15(2,3)10-6-4-9(5-7-10)12-11(8-16)13(21)19-14(18-12)20-17/h4-7H,17H2,1-3H3,(H2,18,19,20,21)

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Potential Energy
Epot(MMFF94)=67.6394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.335 g/mol  logS: -5.06698  SlogP: 1.16788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619097  Sterimol/B1: 2.81875  Sterimol/B2: 3.08494  Sterimol/B3: 4.09968
  Sterimol/B4: 7.38611  Sterimol/L: 14.1049 
 
 Surface and Volume Properties
  Accessible surface: 517.551  Positive charged surface: 323.937  Negative charged surface: 193.615  Volume: 275.375
  Hydrophobic surface: 223.689  Hydrophilic surface: 293.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.