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PUBCHEM-ZINC05594589

 MMsINC code: MMs03317786
Type: Neutral
Formula: C11H14N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(cc1)c(nnc2)N
InChI:   InChI=1/C11H14N4O4/c12-10-5-1-2-15(6(5)3-13-14-10)11-9(18)8(17)7(4-16)19-11/h1-3,7-9,11,16-18H,4H2,(H2,12,14)/t7-,8+,9+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=109.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: 0.0998  SlogP: -1.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681993  Sterimol/B1: 2.47376  Sterimol/B2: 3.32643  Sterimol/B3: 3.33161
  Sterimol/B4: 6.33998  Sterimol/L: 12.9626 
 
 Surface and Volume Properties
  Accessible surface: 446.336  Positive charged surface: 290.597  Negative charged surface: 150.157  Volume: 228.625
  Hydrophobic surface: 173.403  Hydrophilic surface: 272.933
 
 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


MMs03317787
PUBCHEM-ZINC05594589