MMsINC Database Search


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MMsINC code: MMs01850558

Type: Neutral
Formula: C₂₁H₁₅BrN₂O₂

SMILES:

Brc1cc(ccc1Oc1nc(nc2c1cccc2)-c1ccccc1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1541 kcal/mol

Physical Properties
Molecular Weight: 407.267 g/mol	logS: -8.11641	SlogP: 5.86562	Reactive groups: 0

Topological Properties
Globularity: 0.140312	Sterimol/B1: 2.27922	Sterimol/B2: 4.69984	Sterimol/B3: 5.86804
Sterimol/B4: 9.0057	Sterimol/L: 13.2713

Surface and Volume Properties
Accessible surface: 623.571	Positive charged surface: 306.454	Negative charged surface: 310.066	Volume: 346.5
Hydrophobic surface: 561.505	Hydrophilic surface: 62.066

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.