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PEAKDALE-ZINC01740515

 MMsINC code: MMs02614825
Type: Neutral
Formula: C13H11N3O
SMILES:   O=C(NCC#C)c1cc2c(nc1C)ccnc2
InChI:   InChI=1/C13H11N3O/c1-3-5-15-13(17)11-7-10-8-14-6-4-12(10)16-9(11)2/h1,4,6-8H,5H2,2H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.251 g/mol  logS: -2.09345  SlogP: 1.30123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121799  Sterimol/B1: 2.12354  Sterimol/B2: 2.24546  Sterimol/B3: 2.50239
  Sterimol/B4: 7.65407  Sterimol/L: 14.2919 
 
 Surface and Volume Properties
  Accessible surface: 448.807  Positive charged surface: 273.618  Negative charged surface: 169.627  Volume: 220.125
  Hydrophobic surface: 357.768  Hydrophilic surface: 91.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.