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MAYBRIDGE-ZINC00114231

 MMsINC code: MMs02133959
Type: Neutral
Formula: C14H13N3O2
SMILES:   o1nc(nc1-c1c(noc1C)C)-c1cc(ccc1)C
InChI:   InChI=1/C14H13N3O2/c1-8-5-4-6-11(7-8)13-15-14(19-17-13)12-9(2)16-18-10(12)3/h4-7H,1-3H3

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Potential Energy
Epot(MMFF94)=71.4134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -5.78462  SlogP: 3.31686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106472  Sterimol/B1: 2.51167  Sterimol/B2: 2.51292  Sterimol/B3: 2.90165
  Sterimol/B4: 6.23685  Sterimol/L: 14.904 
 
 Surface and Volume Properties
  Accessible surface: 485.102  Positive charged surface: 254.924  Negative charged surface: 230.178  Volume: 244.75
  Hydrophobic surface: 414.585  Hydrophilic surface: 70.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.