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PUBCHEM-ZINC05323270

 MMsINC code: MMs03239844
Type: Neutral
Formula: C12H13N3O2
SMILES:   OC(=O)CCn1cc(nc1)-c1ccc(N)cc1
InChI:   InChI=1/C12H13N3O2/c13-10-3-1-9(2-4-10)11-7-15(8-14-11)6-5-12(16)17/h1-4,7-8H,5-6,13H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -1.87693  SlogP: 1.8734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289589  Sterimol/B1: 2.85623  Sterimol/B2: 2.97965  Sterimol/B3: 3.14152
  Sterimol/B4: 5.16607  Sterimol/L: 15.9827 
 
 Surface and Volume Properties
  Accessible surface: 458.39  Positive charged surface: 301.524  Negative charged surface: 156.865  Volume: 220.5
  Hydrophobic surface: 273.202  Hydrophilic surface: 185.188
 
 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


MMs03239845
PUBCHEM-ZINC05323270