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NCID-ZINC05573010

 MMsINC code: MMs02476559
Type: Ionized
Formula: C10H10N7O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1ncc2-c3ncnn3N=Nc12
InChI:   InChI=1/C10H10N7O4/c18-2-5-6(19)7(20)10(21-5)16-9-4(1-12-16)8-11-3-13-17(8)15-14-9/h1,3,5-7,10,18-19H,2H2/q-1/t5-,6+,7+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=77.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.235 g/mol  logS: -1.17017  SlogP: -0.8528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086412  Sterimol/B1: 2.24051  Sterimol/B2: 2.59123  Sterimol/B3: 4.47598
  Sterimol/B4: 6.08939  Sterimol/L: 14.9957 
 
 Surface and Volume Properties
  Accessible surface: 461.514  Positive charged surface: 265.534  Negative charged surface: 195.98  Volume: 228.625
  Hydrophobic surface: 226.301  Hydrophilic surface: 235.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02476558
NCID-ZINC05573010