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CHEMDIV-ZINC02461434

 MMsINC code: MMs00877377
Type: Ionized
Formula: C12H15N4O5-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1n1nnc2c1cccc2N
InChI:   InChI=1/C12H15N4O5/c13-5-2-1-3-6-8(5)14-15-16(6)12-11(20)10(19)9(18)7(4-17)21-12/h1-3,7,9-12,17-19H,4,13H2/q-1/t7-,9-,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=85.5525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.275 g/mol  logS: -0.20512  SlogP: -1.4804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166587  Sterimol/B1: 2.41534  Sterimol/B2: 4.52741  Sterimol/B3: 4.82545
  Sterimol/B4: 5.73487  Sterimol/L: 13.2078 
 
 Surface and Volume Properties
  Accessible surface: 479.835  Positive charged surface: 283.055  Negative charged surface: 196.779  Volume: 249.25
  Hydrophobic surface: 230.601  Hydrophilic surface: 249.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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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MMs00877376
CHEMDIV-ZINC02461434