MMsINC Database Search


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MMsINC code: MMs02991898

Type: Neutral
Formula: C₂₁H₁₅BrN₂O₂

SMILES:

Brc1cc(cc(\C=N\c2cc(ccc2)-c2oc3c(n2)cccc3)c1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3212 kcal/mol

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

Topological Properties
Globularity: 0.0257298	Sterimol/B1: 2.38866	Sterimol/B2: 5.4255	Sterimol/B3: 5.7239
Sterimol/B4: 5.7486	Sterimol/L: 19.5565

Surface and Volume Properties
Accessible surface: 643.047	Positive charged surface: 331.476	Negative charged surface: 311.57	Volume: 347.25
Hydrophobic surface: 565.06	Hydrophilic surface: 77.987

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.