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NCID-ZINC01733136

 MMsINC code: MMs02355678
Type: Neutral
Formula: C5H6N2O
SMILES:   O=C1N=CC=CN1C
InChI:   InChI=1/C5H6N2O/c1-7-4-2-3-6-5(7)8/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.116 g/mol  logS: -0.26181  SlogP: 0.6363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034441  Sterimol/B1: 2.09951  Sterimol/B2: 2.51307  Sterimol/B3: 3.32348
  Sterimol/B4: 4.17278  Sterimol/L: 8.63342 
 
 Surface and Volume Properties
  Accessible surface: 269.991  Positive charged surface: 183.768  Negative charged surface: 86.2231  Volume: 105.625
  Hydrophobic surface: 177.713  Hydrophilic surface: 92.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.