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MMsINC code: MMs02443131

Type: Tautomer
Formula: C₁₅H₁₁NO₂

SMILES:

O=C/1c2c(C\C\1=C(\O)/c1cccnc1)cccc2

InChI:

InChI=1/C15H11NO2/c17-14(11-5-3-7-16-9-11)13-8-10-4-1-2-6-12(10)15(13)18/h1-7,9,17H,8H2/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9838 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -2.57291	SlogP: 2.78967	Reactive groups: 1

Topological Properties
Globularity: 0.0426865	Sterimol/B1: 2.84115	Sterimol/B2: 3.37577	Sterimol/B3: 3.92936
Sterimol/B4: 4.648	Sterimol/L: 14.0133

Surface and Volume Properties
Accessible surface: 447.205	Positive charged surface: 283.835	Negative charged surface: 163.37	Volume: 226.75
Hydrophobic surface: 369.251	Hydrophilic surface: 77.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02443130
NCID-ZINC05120920