MMsINC Database Search


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MMsINC code: MMs03765776

Type: Tautomer
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1[nH]c2c(cccc2)c1/C(=N\Cc1ccccc1)/C

InChI:

InChI=1/C17H16N2O/c1-12(18-11-13-7-3-2-4-8-13)16-14-9-5-6-10-15(14)19-17(16)20/h2-10,19-20H,11H2,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.93 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.79903	SlogP: 4.1491	Reactive groups: 0

Topological Properties
Globularity: 0.142126	Sterimol/B1: 2.01942	Sterimol/B2: 3.03562	Sterimol/B3: 5.73776
Sterimol/B4: 7.02903	Sterimol/L: 13.3925

Surface and Volume Properties
Accessible surface: 514.322	Positive charged surface: 291.984	Negative charged surface: 217.511	Volume: 270.75
Hydrophobic surface: 423.508	Hydrophilic surface: 90.814

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03765775
PUBCHEM-ZINC06492640