MMsINC Database Search


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MMsINC code: MMs02191417

Type: Tautomer
Formula: C₁₅H₁₅NO

SMILES:

Oc1ccc(cc1)\C=N/C(C)c1ccccc1

InChI:

InChI=1/C15H15NO/c1-12(14-5-3-2-4-6-14)16-11-13-7-9-15(17)10-8-13/h2-12,17H,1H3/b16-11-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.39 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.21892	SlogP: 3.6678	Reactive groups: 0

Topological Properties
Globularity: 0.166217	Sterimol/B1: 1.99713	Sterimol/B2: 3.50494	Sterimol/B3: 4.72906
Sterimol/B4: 5.63671	Sterimol/L: 13.9781

Surface and Volume Properties
Accessible surface: 458.699	Positive charged surface: 279.326	Negative charged surface: 179.372	Volume: 234.5
Hydrophobic surface: 362.443	Hydrophilic surface: 96.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02191416
NANOSIN-ZINC00246316