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IBS-ZINC03851892

 MMsINC code: MMs01871015
Type: Neutral
Formula: C17H17N3O3
SMILES:   O=C1N=C(NC1(C(C)C)C)c1nc2c(cc1C(O)=O)cccc2
InChI:   InChI=1/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=102.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.341 g/mol  logS: -3.93075  SlogP: 2.2241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044014  Sterimol/B1: 3.39047  Sterimol/B2: 3.69645  Sterimol/B3: 3.82536
  Sterimol/B4: 7.0383  Sterimol/L: 15.1719 
 
 Surface and Volume Properties
  Accessible surface: 523.245  Positive charged surface: 307.148  Negative charged surface: 210.69  Volume: 291
  Hydrophobic surface: 316.448  Hydrophilic surface: 206.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01871016
IBS-ZINC03851892