MMsINC Database Search


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MMsINC code: MMs02196259

Type: Neutral
Formula: C₂₀H₁₃BrN₂O₃

SMILES:

Brc1cc(ccc1)-c1oc2c(n1)cc(\N=C\c1ccc(O)cc1O)cc2

InChI:

InChI=1/C20H13BrN2O3/c21-14-3-1-2-12(8-14)20-23-17-9-15(5-7-19(17)26-20)22-11-13-4-6-16(24)10-18(13)25/h1-11,24-25H/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5468 kcal/mol

Physical Properties
Molecular Weight: 409.239 g/mol	logS: -6.99178	SlogP: 5.4191	Reactive groups: 0

Topological Properties
Globularity: 0.0129214	Sterimol/B1: 2.9619	Sterimol/B2: 2.97433	Sterimol/B3: 4.06808
Sterimol/B4: 6.24948	Sterimol/L: 20.5607

Surface and Volume Properties
Accessible surface: 629.083	Positive charged surface: 317.804	Negative charged surface: 311.279	Volume: 335.5
Hydrophobic surface: 488.626	Hydrophilic surface: 140.457

Pharmacophoric Properties
Hydrogen bond donors: 2	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.