MMsINC Database Search


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MMsINC code: MMs03187444

Type: Neutral
Formula: C₁₈H₁₄BrN₃O

SMILES:

Brc1cc(ccc1OC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C18H14BrN3O/c1-11-3-5-15-16(7-11)22-18(21-15)13(10-20)8-12-4-6-17(23-2)14(19)9-12/h3-9H,1-2H3,(H,21,22)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.855 kcal/mol

Physical Properties
Molecular Weight: 368.234 g/mol	logS: -5.88533	SlogP: 4.7066	Reactive groups: 0

Topological Properties
Globularity: 0.0107802	Sterimol/B1: 2.60014	Sterimol/B2: 3.48386	Sterimol/B3: 4.68067
Sterimol/B4: 4.75719	Sterimol/L: 19.2822

Surface and Volume Properties
Accessible surface: 583.748	Positive charged surface: 314.729	Negative charged surface: 269.018	Volume: 314.125
Hydrophobic surface: 497.789	Hydrophilic surface: 85.959

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.