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NCID-ZINC05574704

 MMsINC code: MMs02477136
Type: Ionized
Formula: C12H14N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1ncc2C=3N(CCN=3)C=Nc12
InChI:   InChI=1/C12H14N5O4/c18-4-7-8(19)9(20)12(21-7)17-11-6(3-15-17)10-13-1-2-16(10)5-14-11/h3,5,7-9,12,18-19H,1-2,4H2/q-1/t7-,8+,9-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=75.2239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.275 g/mol  logS: -0.50277  SlogP: -1.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629107  Sterimol/B1: 2.46152  Sterimol/B2: 2.95427  Sterimol/B3: 3.7099
  Sterimol/B4: 6.13965  Sterimol/L: 14.3212 
 
 Surface and Volume Properties
  Accessible surface: 487.477  Positive charged surface: 352.293  Negative charged surface: 135.183  Volume: 248.5
  Hydrophobic surface: 276.379  Hydrophilic surface: 211.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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MMs02477135
NCID-ZINC05574704