MMsINC Database Search


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MMsINC code: MMs03152725

Type: Neutral
Formula: C₁₉H₁₈BrN₃O₂

SMILES:

Brc1cc(C)c(OCC(=O)N\N=C\c2c3c([nH]c2)cccc3)c(c1)C

InChI:

InChI=1/C19H18BrN3O2/c1-12-7-15(20)8-13(2)19(12)25-11-18(24)23-22-10-14-9-21-17-6-4-3-5-16(14)17/h3-10,21H,11H2,1-2H3,(H,23,24)/b22-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5489 kcal/mol

Physical Properties
Molecular Weight: 400.276 g/mol	logS: -5.3162	SlogP: 4.07634	Reactive groups: 0

Topological Properties
Globularity: 0.0769619	Sterimol/B1: 2.24342	Sterimol/B2: 4.46106	Sterimol/B3: 5.1696
Sterimol/B4: 7.25852	Sterimol/L: 20.3509

Surface and Volume Properties
Accessible surface: 641.691	Positive charged surface: 325.845	Negative charged surface: 310.924	Volume: 343.75
Hydrophobic surface: 512.214	Hydrophilic surface: 129.477

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.