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NCID-ZINC01725913

 MMsINC code: MMs02349657
Type: Neutral
Formula: C12H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2)C(=O)N
InChI:   InChI=1/C12H14N4O5/c13-10(20)6-2-16(11-5(6)1-14-4-15-11)12-9(19)8(18)7(3-17)21-12/h1-2,4,7-9,12,17-19H,3H2,(H2,13,20)/t7-,8+,9+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=96.4629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.267 g/mol  logS: -1.52542  SlogP: -1.7628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742259  Sterimol/B1: 3.22838  Sterimol/B2: 3.35116  Sterimol/B3: 4.69983
  Sterimol/B4: 6.19023  Sterimol/L: 11.9674 
 
 Surface and Volume Properties
  Accessible surface: 478.382  Positive charged surface: 338.615  Negative charged surface: 134.115  Volume: 247.625
  Hydrophobic surface: 166.144  Hydrophilic surface: 312.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02349658
NCID-ZINC01725913