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MMsINC code: MMs03190598

Type: Neutral
Formula: C₁₈H₁₄BrN₃O₂

SMILES:

Brc1cc(\C=C(\C#N)/c2[nH]c3c(n2)cccc3)c(OC)cc1OC

InChI:

InChI=1/C18H14BrN3O2/c1-23-16-9-17(24-2)13(19)8-11(16)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)=101.106 kcal/mol

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

Topological Properties
Globularity: 0.108321	Sterimol/B1: 2.11564	Sterimol/B2: 5.36262	Sterimol/B3: 6.59234
Sterimol/B4: 6.69555	Sterimol/L: 13.3489

Surface and Volume Properties
Accessible surface: 572.153	Positive charged surface: 339.72	Negative charged surface: 232.433	Volume: 321.5
Hydrophobic surface: 469.297	Hydrophilic surface: 102.856

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.