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APOLLO-ZINC00967326

 MMsINC code: MMs00048940
Type: Neutral
Formula: C5H5N3O2
SMILES:   OC(=O)c1cncnc1N
InChI:   InChI=1/C5H5N3O2/c6-4-3(5(9)10)1-7-2-8-4/h1-2H,(H,9,10)(H2,6,7,8)

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Potential Energy
Epot(MMFF94)=7.86081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.114 g/mol  logS: -0.28928  SlogP: -0.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000844786  Sterimol/B1: 2.097  Sterimol/B2: 2.11889  Sterimol/B3: 2.36303
  Sterimol/B4: 5.73453  Sterimol/L: 9.75377 
 
 Surface and Volume Properties
  Accessible surface: 284.673  Positive charged surface: 206.697  Negative charged surface: 77.9767  Volume: 116.125
  Hydrophobic surface: 67.3552  Hydrophilic surface: 217.3178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00048941
APOLLO-ZINC00967326