MMsINC Database Search


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MMsINC code: MMs02331178

Type: Ionized
Formula: C₁₇H₁₁BrNO₂-

SMILES:

Brc1ccccc1-c1nc2c(cccc2)c(C(=O)[O-])c1C

InChI:

InChI=1/C17H12BrNO2/c1-10-15(17(20)21)12-7-3-5-9-14(12)19-16(10)11-6-2-4-8-13(11)18/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0454 kcal/mol

Physical Properties
Molecular Weight: 341.184 g/mol	logS: -5.84931	SlogP: 3.33622	Reactive groups: 0

Topological Properties
Globularity: 0.102743	Sterimol/B1: 2.77245	Sterimol/B2: 3.88277	Sterimol/B3: 4.93354
Sterimol/B4: 7.14296	Sterimol/L: 14.2406

Surface and Volume Properties
Accessible surface: 504.834	Positive charged surface: 208.514	Negative charged surface: 290.027	Volume: 283.125
Hydrophobic surface: 421.16	Hydrophilic surface: 83.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02331177
NCID-ZINC01701666