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ENAMINE-ZINC03171184

 MMsINC code: MMs01294258
Type: Neutral
Formula: C15H16N4O2
SMILES:   OC(=O)c1ccccc1Nc1nc(ncc1)N1CCCC1
InChI:   InChI=1/C15H16N4O2/c20-14(21)11-5-1-2-6-12(11)17-13-7-8-16-15(18-13)19-9-3-4-10-19/h1-2,5-8H,3-4,9-10H2,(H,20,21)(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.319 g/mol  logS: -3.27025  SlogP: 2.5186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847264  Sterimol/B1: 3.41423  Sterimol/B2: 3.65923  Sterimol/B3: 4.06334
  Sterimol/B4: 5.30674  Sterimol/L: 15.5993 
 
 Surface and Volume Properties
  Accessible surface: 512.833  Positive charged surface: 378.518  Negative charged surface: 134.315  Volume: 267.125
  Hydrophobic surface: 376.854  Hydrophilic surface: 135.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01294259
ENAMINE-ZINC03171184