MMsINC Database Search


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MMsINC code: MMs00366448

Type: Neutral
Formula: C₁₈H₁₄BrN₃O₂

SMILES:

Brc1cc(cc(OC)c1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H14BrN3O2/c1-23-16-9-11(8-13(19)17(16)24-2)7-12(10-20)18-21-14-5-3-4-6-15(14)22-18/h3-9H,1-2H3,(H,21,22)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2908 kcal/mol

Physical Properties
Molecular Weight: 384.233 g/mol	logS: -5.46179	SlogP: 4.40678	Reactive groups: 0

Topological Properties
Globularity: 0.0327445	Sterimol/B1: 2.1499	Sterimol/B2: 2.75742	Sterimol/B3: 4.08494
Sterimol/B4: 8.53406	Sterimol/L: 18.1119

Surface and Volume Properties
Accessible surface: 590.418	Positive charged surface: 342.164	Negative charged surface: 248.254	Volume: 322.75
Hydrophobic surface: 490.01	Hydrophilic surface: 100.408

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.