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NCID-ZINC04876898

 MMsINC code: MMs02411099
Type: Neutral
Formula: C5H6N4O3
SMILES:   O=C1NC(=NC(C(O)=O)=C1N)N
InChI:   InChI=1/C5H6N4O3/c6-1-2(4(11)12)8-5(7)9-3(1)10/h6H2,(H,11,12)(H3,7,8,9,10)

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Potential Energy
Epot(MMFF94)=10.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.128 g/mol  logS: -0.66536  SlogP: -2.3142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000562444  Sterimol/B1: 2.097  Sterimol/B2: 2.11057  Sterimol/B3: 3.64893
  Sterimol/B4: 5.25612  Sterimol/L: 9.72185 
 
 Surface and Volume Properties
  Accessible surface: 321.93  Positive charged surface: 215.087  Negative charged surface: 106.843  Volume: 131.625
  Hydrophobic surface: 18.13  Hydrophilic surface: 303.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02411100
NCID-ZINC04876898