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IFLAB-ZINC04012912

 MMsINC code: MMs02007427
Type: Neutral
Formula: C15H16N4O6
SMILES:   O1C(COC(=O)c2ccccc2)C(O)C(O)C1N1N=CC(=NC1=O)N
InChI:   InChI=1/C15H16N4O6/c16-10-6-17-19(15(23)18-10)13-12(21)11(20)9(25-13)7-24-14(22)8-4-2-1-3-5-8/h1-6,9,11-13,20-21H,7H2,(H2,16,18,23)/t9-,11-,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=130.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.315 g/mol  logS: -2.41769  SlogP: -0.9313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727409  Sterimol/B1: 3.3747  Sterimol/B2: 3.84829  Sterimol/B3: 4.31503
  Sterimol/B4: 6.37961  Sterimol/L: 16.2258 
 
 Surface and Volume Properties
  Accessible surface: 577.821  Positive charged surface: 374.086  Negative charged surface: 203.736  Volume: 296.75
  Hydrophobic surface: 297.217  Hydrophilic surface: 280.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.