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BACHEM-ZINC04899714

 MMsINC code: MMs00485235
Type: Neutral
Formula: C8H10N4O2
SMILES:   O=C1NCC(=O)NC1Cc1nc[nH]c1
InChI:   InChI=1/C8H10N4O2/c13-7-3-10-8(14)6(12-7)1-5-2-9-4-11-5/h2,4,6H,1,3H2,(H,9,11)(H,10,14)(H,12,13)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.194 g/mol  logS: -0.67103  SlogP: -1.43323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124888  Sterimol/B1: 2.32627  Sterimol/B2: 3.74604  Sterimol/B3: 3.82861
  Sterimol/B4: 4.83575  Sterimol/L: 11.2216 
 
 Surface and Volume Properties
  Accessible surface: 374.832  Positive charged surface: 267.569  Negative charged surface: 107.263  Volume: 169.5
  Hydrophobic surface: 166.358  Hydrophilic surface: 208.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00485236
BACHEM-ZINC04899714