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PUBCHEM-ZINC00229384

 MMsINC code: MMs02642662
Type: Neutral
Formula: C14H16N4O3
SMILES:   Oc1n[nH]c(C)c1CCC(=O)N\N=C\c1ccc(O)cc1
InChI:   InChI=1/C14H16N4O3/c1-9-12(14(21)18-16-9)6-7-13(20)17-15-8-10-2-4-11(19)5-3-10/h2-5,8,19H,6-7H2,1H3,(H,17,20)(H2,16,18,21)/b15-8+

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Potential Energy
Epot(MMFF94)=61.4778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.307 g/mol  logS: -1.81833  SlogP: 1.21219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529279  Sterimol/B1: 2.12588  Sterimol/B2: 3.36426  Sterimol/B3: 4.1921
  Sterimol/B4: 6.58283  Sterimol/L: 18.2283 
 
 Surface and Volume Properties
  Accessible surface: 550.852  Positive charged surface: 347.294  Negative charged surface: 203.557  Volume: 268.375
  Hydrophobic surface: 291.543  Hydrophilic surface: 259.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02642663
PUBCHEM-ZINC00229384