MMsINC Database Search


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MMsINC code: MMs02438200

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

Oc1ccccc1\C=C(/CN)\c1ccccc1

InChI:

InChI=1/C15H15NO/c16-11-14(12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)17/h1-10,17H,11,16H2/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.34 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -2.97116	SlogP: 2.8915	Reactive groups: 0

Topological Properties
Globularity: 0.212684	Sterimol/B1: 2.52439	Sterimol/B2: 3.2932	Sterimol/B3: 4.05485
Sterimol/B4: 7.64874	Sterimol/L: 11.222

Surface and Volume Properties
Accessible surface: 446.565	Positive charged surface: 295.173	Negative charged surface: 151.392	Volume: 237
Hydrophobic surface: 335.507	Hydrophilic surface: 111.058

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

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Ions/Tautomers related molecules

MMs02438201
NCID-ZINC05082879