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NCID-ZINC02164506

 MMsINC code: MMs02380148
Type: Neutral
Formula: C5H5N3O3
SMILES:   O=C1NC(=NC(=C1)C(O)=O)N
InChI:   InChI=1/C5H5N3O3/c6-5-7-2(4(10)11)1-3(9)8-5/h1H,(H,10,11)(H3,6,7,8,9)

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Potential Energy
Epot(MMFF94)=-21.9622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.113 g/mol  logS: -0.90845  SlogP: -1.6006  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.89906e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09769  Sterimol/B3: 3.16819
  Sterimol/B4: 5.30209  Sterimol/L: 9.46342 
 
 Surface and Volume Properties
  Accessible surface: 304.013  Positive charged surface: 179.259  Negative charged surface: 124.755  Volume: 122.375
  Hydrophobic surface: 39.9177  Hydrophilic surface: 264.0953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02380149
NCID-ZINC02164506