MMsINC Database Search


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MMsINC code: MMs02788362

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₃

SMILES:

Brc1cc(\C=C(/C(=O)Nc2ccc(O)cc2)\C#N)c(OCC)cc1

InChI:

InChI=1/C18H15BrN2O3/c1-2-24-17-8-3-14(19)10-12(17)9-13(11-20)18(23)21-15-4-6-16(22)7-5-15/h3-10,22H,2H2,1H3,(H,21,23)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4858 kcal/mol

Physical Properties
Molecular Weight: 387.233 g/mol	logS: -5.35368	SlogP: 4.09908	Reactive groups: 0

Topological Properties
Globularity: 0.149155	Sterimol/B1: 2.24094	Sterimol/B2: 5.48819	Sterimol/B3: 6.06617
Sterimol/B4: 7.55564	Sterimol/L: 15.5897

Surface and Volume Properties
Accessible surface: 614.732	Positive charged surface: 320.084	Negative charged surface: 294.648	Volume: 325.125
Hydrophobic surface: 448.074	Hydrophilic surface: 166.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.