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NCID-ZINC01667769

 MMsINC code: MMs02303891
Type: Neutral
Formula: C4H5N3O
SMILES:   O=C(n1ccnc1)N
InChI:   InChI=1/C4H5N3O/c5-4(8)7-2-1-6-3-7/h1-3H,(H2,5,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.104 g/mol  logS: -0.21763  SlogP: -0.1901  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.96034e-07  Sterimol/B1: 2.0972  Sterimol/B2: 2.09761  Sterimol/B3: 3.35461
  Sterimol/B4: 3.77454  Sterimol/L: 9.22922 
 
 Surface and Volume Properties
  Accessible surface: 263.116  Positive charged surface: 178.948  Negative charged surface: 84.1679  Volume: 100
  Hydrophobic surface: 113.312  Hydrophilic surface: 149.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.