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PUBCHEM-ZINC05594587

 MMsINC code: MMs03317785
Type: Ionized
Formula: C11H13N4O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2c(cc1)c(nnc2)N
InChI:   InChI=1/C11H13N4O4/c12-10-5-1-2-15(6(5)3-13-14-10)11-9(18)8(17)7(4-16)19-11/h1-3,7-9,11,16-17H,4H2,(H2,12,14)/q-1/t7-,8+,9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=63.4348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.249 g/mol  logS: 0.02828  SlogP: -0.8413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101953  Sterimol/B1: 2.46059  Sterimol/B2: 3.37212  Sterimol/B3: 3.83103
  Sterimol/B4: 6.57995  Sterimol/L: 13.4356 
 
 Surface and Volume Properties
  Accessible surface: 442.115  Positive charged surface: 269.824  Negative charged surface: 166.777  Volume: 227.375
  Hydrophobic surface: 189.861  Hydrophilic surface: 252.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs03317784
PUBCHEM-ZINC05594587