MMsINC Database Search


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MMsINC code: MMs03001848

Type: Neutral
Formula: C₁₆H₁₁BrN₂O₃

SMILES:

Brc1ccccc1NC(=O)CN1c2c(cccc2)C(=O)C1=O

InChI:

InChI=1/C16H11BrN2O3/c17-11-6-2-3-7-12(11)18-14(20)9-19-13-8-4-1-5-10(13)15(21)16(19)22/h1-8H,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9222 kcal/mol

Physical Properties
Molecular Weight: 359.179 g/mol	logS: -5.02155	SlogP: 2.6171	Reactive groups: 0

Topological Properties
Globularity: 0.130043	Sterimol/B1: 3.14152	Sterimol/B2: 3.1769	Sterimol/B3: 5.45195
Sterimol/B4: 6.61165	Sterimol/L: 14.3411

Surface and Volume Properties
Accessible surface: 536.58	Positive charged surface: 236.871	Negative charged surface: 299.709	Volume: 284.625
Hydrophobic surface: 413.218	Hydrophilic surface: 123.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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.