MMsINC Database Search


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MMsINC code: MMs00758430

Type: Tautomer
Formula: C₁₈H₁₅NO

SMILES:

Oc1c2nc(ccc2ccc1)\C=C/c1ccccc1C

InChI:

InChI=1/C18H15NO/c1-13-5-2-3-6-14(13)9-11-16-12-10-15-7-4-8-17(20)18(15)19-16/h2-12,20H,1H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9693 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -4.48559	SlogP: 4.41922	Reactive groups: 0

Topological Properties
Globularity: 0.195466	Sterimol/B1: 2.88356	Sterimol/B2: 4.21232	Sterimol/B3: 5.35595
Sterimol/B4: 5.41737	Sterimol/L: 12.8456

Surface and Volume Properties
Accessible surface: 479.101	Positive charged surface: 288.027	Negative charged surface: 187.818	Volume: 264.375
Hydrophobic surface: 428.887	Hydrophilic surface: 50.214

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00758429
CHEMBRIDGE-ZINC04004182