MMsINC Database Search


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MMsINC code: MMs01900282

Type: Neutral
Formula: C₁₉H₁₈BrN₅

SMILES:

Brc1ccc(cc1)\C=N\Nc1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C19H18BrN5/c1-14-11-18(25-22-13-16-7-9-17(20)10-8-16)24-19(23-14)21-12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H2,21,23,24,25)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1086 kcal/mol

Physical Properties
Molecular Weight: 396.292 g/mol	logS: -5.79091	SlogP: 4.87202	Reactive groups: 0

Topological Properties
Globularity: 0.0459067	Sterimol/B1: 2.18807	Sterimol/B2: 3.61736	Sterimol/B3: 3.61826
Sterimol/B4: 12.27	Sterimol/L: 16.0016

Surface and Volume Properties
Accessible surface: 670.135	Positive charged surface: 359.378	Negative charged surface: 310.757	Volume: 353.625
Hydrophobic surface: 565.5	Hydrophilic surface: 104.635

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.