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NCID-ZINC05395856

 MMsINC code: MMs02459204
Type: Ionized
Formula: C10H13N6O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1ncc2c1N=CN(N)C2=N
InChI:   InChI=1/C10H13N6O4/c11-8-4-1-14-16(9(4)13-3-15(8)12)10-7(19)6(18)5(2-17)20-10/h1,3,5-7,10-11,17-18H,2,12H2/q-1/b11-8+/t5-,6+,7-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=85.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.252 g/mol  logS: -0.54584  SlogP: -1.79723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713847  Sterimol/B1: 1.77435  Sterimol/B2: 2.61609  Sterimol/B3: 3.95074
  Sterimol/B4: 6.9661  Sterimol/L: 13.5818 
 
 Surface and Volume Properties
  Accessible surface: 458.211  Positive charged surface: 301.91  Negative charged surface: 156.301  Volume: 231.375
  Hydrophobic surface: 177.186  Hydrophilic surface: 281.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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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MMs02459203
NCID-ZINC05395856