MMsINC Database Search


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MMsINC code: MMs02676677

Type: Neutral
Formula: C₁₅H₁₃BrN₂O

SMILES:

Brc1cc(-c2[nH]c3c(n2)cccc3)c(OCC)cc1

InChI:

InChI=1/C15H13BrN2O/c1-2-19-14-8-7-10(16)9-11(14)15-17-12-5-3-4-6-13(12)18-15/h3-9H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9935 kcal/mol

Physical Properties
Molecular Weight: 317.186 g/mol	logS: -5.95822	SlogP: 4.3911	Reactive groups: 0

Topological Properties
Globularity: 0.00999092	Sterimol/B1: 2.1951	Sterimol/B2: 2.37821	Sterimol/B3: 2.37832
Sterimol/B4: 10.3743	Sterimol/L: 13.6378

Surface and Volume Properties
Accessible surface: 510.749	Positive charged surface: 267.366	Negative charged surface: 243.384	Volume: 266
Hydrophobic surface: 460.177	Hydrophilic surface: 50.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.