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PUBCHEM-ZINC06437903

 MMsINC code: MMs03728404
Type: Ionized
Formula: C12H17N4O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N=CN(C)C(N)c2cc1
InChI:   InChI=1/C12H17N4O4/c1-15-5-14-11-6(10(15)13)2-3-16(11)12-9(19)8(18)7(4-17)20-12/h2-3,5,7-10,12,17-18H,4,13H2,1H3/q-1/t7-,8+,9+,10+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=29.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.292 g/mol  logS: 0.54888  SlogP: -0.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08337  Sterimol/B1: 3.22972  Sterimol/B2: 3.27105  Sterimol/B3: 3.92034
  Sterimol/B4: 5.48897  Sterimol/L: 14.4332 
 
 Surface and Volume Properties
  Accessible surface: 489.618  Positive charged surface: 343.099  Negative charged surface: 146.519  Volume: 249.875
  Hydrophobic surface: 274.979  Hydrophilic surface: 214.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03728403
PUBCHEM-ZINC06437903