MMsINC Database Search


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MMsINC code: MMs02042785

Type: Neutral
Formula: C₂₀H₁₄BrN₃O

SMILES:

Brc1cc2c(nc(nc2-c2ccccc2)Nc2cc(O)ccc2)cc1

InChI:

InChI=1/C20H14BrN3O/c21-14-9-10-18-17(11-14)19(13-5-2-1-3-6-13)24-20(23-18)22-15-7-4-8-16(25)12-15/h1-12,25H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9518 kcal/mol

Physical Properties
Molecular Weight: 392.256 g/mol	logS: -7.4801	SlogP: 5.5085	Reactive groups: 0

Topological Properties
Globularity: 0.0411439	Sterimol/B1: 3.04913	Sterimol/B2: 3.10339	Sterimol/B3: 3.30992
Sterimol/B4: 8.46691	Sterimol/L: 16.2872

Surface and Volume Properties
Accessible surface: 600.04	Positive charged surface: 286.753	Negative charged surface: 305.085	Volume: 329.875
Hydrophobic surface: 497.278	Hydrophilic surface: 102.762

Pharmacophoric Properties
Hydrogen bond donors: 2	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.