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MDPI-ZINC03852652

 MMsINC code: MMs02184026
Type: Neutral
Formula: C11H14N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1nc(N)c2cccnc12
InChI:   InChI=1/C11H14N4O4/c12-9-5-2-1-3-13-10(5)15(14-9)11-8(18)7(17)6(4-16)19-11/h1-3,6-8,11,16-18H,4H2,(H2,12,14)/t6-,7+,8-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=93.0963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -1.13726  SlogP: -1.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122299  Sterimol/B1: 3.10882  Sterimol/B2: 3.61733  Sterimol/B3: 4.35683
  Sterimol/B4: 5.38913  Sterimol/L: 12.9647 
 
 Surface and Volume Properties
  Accessible surface: 464.692  Positive charged surface: 338.922  Negative charged surface: 119.638  Volume: 228.25
  Hydrophobic surface: 227.034  Hydrophilic surface: 237.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02184027
MDPI-ZINC03852652