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PUBCHEM-ZINC05117662

 MMsINC code: MMs03205227
Type: Neutral
Formula: C4H5N3O
SMILES:   O=C(N)c1[nH]ccn1
InChI:   InChI=1/C4H5N3O/c5-3(8)4-6-1-2-7-4/h1-2H,(H2,5,8)(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.24883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.104 g/mol  logS: -0.07304  SlogP: -0.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.39785e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09823  Sterimol/B3: 3.11931
  Sterimol/B4: 3.63423  Sterimol/L: 9.29193 
 
 Surface and Volume Properties
  Accessible surface: 270.855  Positive charged surface: 184.902  Negative charged surface: 85.9528  Volume: 99.25
  Hydrophobic surface: 91.9346  Hydrophilic surface: 178.9204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.