MMsINC Database Search


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MMsINC code: MMs01718387

Type: Neutral
Formula: C₁₇H₁₄BrNO

SMILES:

Brc1ccc(Oc2nc3c(cccc3C)c(c2)C)cc1

InChI:

InChI=1/C17H14BrNO/c1-11-4-3-5-15-12(2)10-16(19-17(11)15)20-14-8-6-13(18)7-9-14/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1137 kcal/mol

Physical Properties
Molecular Weight: 328.209 g/mol	logS: -5.79217	SlogP: 5.40644	Reactive groups: 0

Topological Properties
Globularity: 0.0762978	Sterimol/B1: 2.49213	Sterimol/B2: 3.44214	Sterimol/B3: 3.71624
Sterimol/B4: 7.45439	Sterimol/L: 14.426

Surface and Volume Properties
Accessible surface: 525.104	Positive charged surface: 252.207	Negative charged surface: 267.305	Volume: 283.875
Hydrophobic surface: 510.197	Hydrophilic surface: 14.907

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.