MMsINC Database Search


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MMsINC code: MMs01636969

Type: Neutral
Formula: C₁₅H₁₀BrNO

SMILES:

Brc1cc(ccc1)\C=C\c1oc2c(n1)cccc2

InChI:

InChI=1/C15H10BrNO/c16-12-5-3-4-11(10-12)8-9-15-17-13-6-1-2-7-14(13)18-15/h1-10H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1915 kcal/mol

Physical Properties
Molecular Weight: 300.155 g/mol	logS: -5.18438	SlogP: 4.7607	Reactive groups: 0

Topological Properties
Globularity: 3.27547e-07	Sterimol/B1: 2.16387	Sterimol/B2: 2.16813	Sterimol/B3: 4.48155
Sterimol/B4: 4.54682	Sterimol/L: 16.0247

Surface and Volume Properties
Accessible surface: 502.701	Positive charged surface: 209.845	Negative charged surface: 292.856	Volume: 250.5
Hydrophobic surface: 455.372	Hydrophilic surface: 47.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.