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MMsINC code: MMs02791097

Type: Tautomer
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1ccc(O)cc1/C(=C(/NC)\C)/C(=O)Nc1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-11(18-2)16(14-10-13(20)8-9-15(14)21)17(22)19-12-6-4-3-5-7-12/h3-10,18,20-21H,1-2H3,(H,19,22)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4382 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.98623	SlogP: 2.6869	Reactive groups: 0

Topological Properties
Globularity: 0.134644	Sterimol/B1: 2.88573	Sterimol/B2: 2.89279	Sterimol/B3: 4.78475
Sterimol/B4: 7.47743	Sterimol/L: 14.4066

Surface and Volume Properties
Accessible surface: 548.194	Positive charged surface: 352.557	Negative charged surface: 195.637	Volume: 291
Hydrophobic surface: 429.115	Hydrophilic surface: 119.079

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs02791096
PUBCHEM-ZINC01237294