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NCID-ZINC05648881

 MMsINC code: MMs02483189
Type: Ionized
Formula: C12H13N6O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1cc(c2c1N=CN(N)C2=N)C#N
InChI:   InChI=1/C12H13N6O4/c13-1-5-2-17(11-7(5)10(14)18(15)4-16-11)12-9(21)8(20)6(3-19)22-12/h2,4,6,8-9,12,14,19-20H,3,15H2/q-1/b14-10+/t6-,8+,9+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=73.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.274 g/mol  logS: -0.90395  SlogP: -1.32055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105789  Sterimol/B1: 4.07581  Sterimol/B2: 4.26998  Sterimol/B3: 4.40856
  Sterimol/B4: 6.61864  Sterimol/L: 14.0132 
 
 Surface and Volume Properties
  Accessible surface: 497.751  Positive charged surface: 296.421  Negative charged surface: 201.33  Volume: 257.125
  Hydrophobic surface: 156.735  Hydrophilic surface: 341.016
 
 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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MMs02483188
NCID-ZINC05648881