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MDPI-ZINC03852650

 MMsINC code: MMs02184022
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)=92.4121 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: 0.100251  Sterimol/B1: 3.18557  Sterimol/B2: 3.73982  Sterimol/B3: 4.00816
  Sterimol/B4: 5.49777  Sterimol/L: 12.9178 
 
 Surface and Volume Properties
  Accessible surface: 466.336  Positive charged surface: 336.542  Negative charged surface: 123.136  Volume: 230.125
  Hydrophobic surface: 226.535  Hydrophilic surface: 239.801
 
 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


MMs02184023
MDPI-ZINC03852650