MMsINC Database Search


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MMsINC code: MMs01940859

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₂

SMILES:

Brc1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C\NC)ccc1

InChI:

InChI=1/C17H13BrN2O2/c1-19-10-15-13-7-2-3-8-14(13)16(21)20(17(15)22)12-6-4-5-11(18)9-12/h2-10,19H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6881 kcal/mol

Physical Properties
Molecular Weight: 357.207 g/mol	logS: -4.89808	SlogP: 3.1964	Reactive groups: 0

Topological Properties
Globularity: 0.0863245	Sterimol/B1: 2.3841	Sterimol/B2: 3.57691	Sterimol/B3: 4.97471
Sterimol/B4: 9.97401	Sterimol/L: 13.9231

Surface and Volume Properties
Accessible surface: 546.723	Positive charged surface: 279.883	Negative charged surface: 266.84	Volume: 294.5
Hydrophobic surface: 487.458	Hydrophilic surface: 59.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01940860
IBS-ZINC05343889