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IBS-ZINC05164783

 MMsINC code: MMs01927096
Type: Neutral
Formula: C16H15N3O3
SMILES:   o1c2c(ncnc2N2CCC(CC2)C(O)=O)c2c1cccc2
InChI:   InChI=1/C16H15N3O3/c20-16(21)10-5-7-19(8-6-10)15-14-13(17-9-18-15)11-3-1-2-4-12(11)22-14/h1-4,9-10H,5-8H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.314 g/mol  logS: -4.09192  SlogP: 2.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305405  Sterimol/B1: 3.07932  Sterimol/B2: 3.20145  Sterimol/B3: 3.74484
  Sterimol/B4: 6.55818  Sterimol/L: 15.7752 
 
 Surface and Volume Properties
  Accessible surface: 518.146  Positive charged surface: 354.857  Negative charged surface: 157.446  Volume: 269.75
  Hydrophobic surface: 346.209  Hydrophilic surface: 171.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01927097
IBS-ZINC05164783