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PUBCHEM-ZINC05800378

 MMsINC code: MMs03391910
Type: Ionized
Formula: C6H8N3O2-
SMILES:   O=C([O-])C(N)c1[nH]cnc1C
InChI:   InChI=1/C6H9N3O2/c1-3-5(9-2-8-3)4(7)6(10)11/h2,4H,7H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=31.1356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.149 g/mol  logS: -0.37662  SlogP: -1.43668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139591  Sterimol/B1: 2.7493  Sterimol/B2: 2.84306  Sterimol/B3: 3.51875
  Sterimol/B4: 6.00115  Sterimol/L: 8.88172 
 
 Surface and Volume Properties
  Accessible surface: 319.493  Positive charged surface: 206.764  Negative charged surface: 112.729  Volume: 139.625
  Hydrophobic surface: 153.818  Hydrophilic surface: 165.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03391909
PUBCHEM-ZINC05800378