MMsINC Database Search


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MMsINC code: MMs02995612

Type: Neutral
Formula: C₂₁H₁₆BrN₃O

SMILES:

Brc1ccc(cc1)\C=N\c1cc(-c2[nH]c3c(n2)cc(cc3)C)c(O)cc1

InChI:

InChI=1/C21H16BrN3O/c1-13-2-8-18-19(10-13)25-21(24-18)17-11-16(7-9-20(17)26)23-12-14-3-5-15(22)6-4-14/h2-12,26H,1H3,(H,24,25)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2619 kcal/mol

Physical Properties
Molecular Weight: 406.283 g/mol	logS: -7.61734	SlogP: 5.75702	Reactive groups: 0

Topological Properties
Globularity: 0.0159739	Sterimol/B1: 2.49371	Sterimol/B2: 2.92483	Sterimol/B3: 3.1528
Sterimol/B4: 8.71272	Sterimol/L: 20.0834

Surface and Volume Properties
Accessible surface: 655.694	Positive charged surface: 334.864	Negative charged surface: 320.83	Volume: 353
Hydrophobic surface: 571.706	Hydrophilic surface: 83.988

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.