MMsINC Database Search


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MMsINC code: MMs02199805

Type: Neutral
Formula: C₂₁H₁₅BrN₂O₂

SMILES:

Brc1cc(ccc1)\C=N/c1cc(-c2oc3c(n2)cc(cc3)C)c(O)cc1

InChI:

InChI=1/C21H15BrN2O2/c1-13-5-8-20-18(9-13)24-21(26-20)17-11-16(6-7-19(17)25)23-12-14-3-2-4-15(22)10-14/h2-12,25H,1H3/b23-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.834 kcal/mol

Physical Properties
Molecular Weight: 407.267 g/mol	logS: -7.82765	SlogP: 6.02192	Reactive groups: 0

Topological Properties
Globularity: 0.10078	Sterimol/B1: 4.05356	Sterimol/B2: 4.19825	Sterimol/B3: 4.90306
Sterimol/B4: 5.15514	Sterimol/L: 17.3576

Surface and Volume Properties
Accessible surface: 602.222	Positive charged surface: 327.734	Negative charged surface: 274.487	Volume: 344.5
Hydrophobic surface: 502.068	Hydrophilic surface: 100.154

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.