MMsINC Database Search


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MMsINC code: MMs00186012

Type: Neutral
Formula: C₂₀H₁₄BrN₃O

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3948 kcal/mol

Physical Properties
Molecular Weight: 392.256 g/mol	logS: -7.55062	SlogP: 5.2447	Reactive groups: 0

Topological Properties
Globularity: 0.00766503	Sterimol/B1: 2.52208	Sterimol/B2: 3.47414	Sterimol/B3: 4.38023
Sterimol/B4: 4.3941	Sterimol/L: 20.1877

Surface and Volume Properties
Accessible surface: 617.726	Positive charged surface: 283.427	Negative charged surface: 334.299	Volume: 331.125
Hydrophobic surface: 546.334	Hydrophilic surface: 71.392

Pharmacophoric Properties
Hydrogen bond donors: 3	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.