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MDPI-ZINC03848319

 MMsINC code: MMs02181710
Type: Neutral
Formula: C5H7N3O
SMILES:   O=C(n1nccc1C)N
InChI:   InChI=1/C5H7N3O/c1-4-2-3-7-8(4)5(6)9/h2-3H,1H3,(H2,6,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.131 g/mol  logS: -0.36284  SlogP: 0.11832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286416  Sterimol/B1: 2.08229  Sterimol/B2: 2.09959  Sterimol/B3: 2.51173
  Sterimol/B4: 6.1752  Sterimol/L: 9.11022 
 
 Surface and Volume Properties
  Accessible surface: 289.057  Positive charged surface: 195.917  Negative charged surface: 93.1402  Volume: 115.25
  Hydrophobic surface: 166.146  Hydrophilic surface: 122.911
 
 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.