MMsINC Database Search


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MMsINC code: MMs03428492

Type: Neutral
Formula: C₁₉H₁₈BrN₃O₂

SMILES:

Brc1cc(ccc1OC)\C=C/C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H18BrN3O2/c1-25-17-8-6-13(12-14(17)20)7-9-19(24)21-11-10-18-22-15-4-2-3-5-16(15)23-18/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1335 kcal/mol

Physical Properties
Molecular Weight: 400.276 g/mol	logS: -5.25849	SlogP: 3.70607	Reactive groups: 0

Topological Properties
Globularity: 0.039571	Sterimol/B1: 2.49853	Sterimol/B2: 2.83957	Sterimol/B3: 4.94764
Sterimol/B4: 9.23506	Sterimol/L: 18.2176

Surface and Volume Properties
Accessible surface: 651.51	Positive charged surface: 389.095	Negative charged surface: 262.415	Volume: 345.125
Hydrophobic surface: 573.364	Hydrophilic surface: 78.146

Pharmacophoric Properties
Hydrogen bond donors: 3	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.