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NCID-ZINC01765927

 MMsINC code: MMs02369701
Type: Neutral
Formula: C5H5N3O
SMILES:   O\N=C\c1ncncc1
InChI:   InChI=1/C5H5N3O/c9-8-3-5-1-2-6-4-7-5/h1-4,9H/b8-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.115 g/mol  logS: -0.26199  SlogP: 0.2847  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.37726e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09877  Sterimol/B3: 2.53777
  Sterimol/B4: 5.15025  Sterimol/L: 10.2568 
 
 Surface and Volume Properties
  Accessible surface: 288.638  Positive charged surface: 202.196  Negative charged surface: 86.4423  Volume: 113.25
  Hydrophobic surface: 122.236  Hydrophilic surface: 166.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.