MMsINC Database Search


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MMsINC code: MMs03787948

Type: Neutral
Formula: C₁₉H₁₄BrN₃O₃

SMILES:

Brc1ccc(cc1)CC(OCC(=O)C(C#N)c1[nH]c2c(n1)cccc2)=O

InChI:

InChI=1/C19H14BrN3O3/c20-13-7-5-12(6-8-13)9-18(25)26-11-17(24)14(10-21)19-22-15-3-1-2-4-16(15)23-19/h1-8,14H,9,11H2,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3993 kcal/mol

Physical Properties
Molecular Weight: 412.243 g/mol	logS: -5.58264	SlogP: 3.28755	Reactive groups: 1

Topological Properties
Globularity: 0.0379763	Sterimol/B1: 2.59123	Sterimol/B2: 3.35613	Sterimol/B3: 4.61375
Sterimol/B4: 6.42389	Sterimol/L: 21.2443

Surface and Volume Properties
Accessible surface: 655.427	Positive charged surface: 307.701	Negative charged surface: 347.726	Volume: 341.375
Hydrophobic surface: 486.67	Hydrophilic surface: 168.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.