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IBS-ZINC00229894

 MMsINC code: MMs01733172
Type: Neutral
Formula: C13H14N4O4
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)Cc1c([nH]nc1O)C
InChI:   InChI=1/C13H14N4O4/c1-7-10(13(21)17-15-7)5-12(20)16-14-6-8-2-3-9(18)4-11(8)19/h2-4,6,18-19H,5H2,1H3,(H,16,20)(H2,15,17,21)/b14-6+

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Potential Energy
Epot(MMFF94)=82.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.279 g/mol  logS: -1.57446  SlogP: 0.52769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078521  Sterimol/B1: 1.97704  Sterimol/B2: 2.93777  Sterimol/B3: 4.62782
  Sterimol/B4: 6.40626  Sterimol/L: 16.1987 
 
 Surface and Volume Properties
  Accessible surface: 526.133  Positive charged surface: 343.074  Negative charged surface: 183.059  Volume: 256.75
  Hydrophobic surface: 246.865  Hydrophilic surface: 279.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs01733173
IBS-ZINC00229894