MMsINC Database Search


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MMsINC code: MMs00174202

Type: Neutral
Formula: C₁₉H₁₁BrN₄

SMILES:

Brc1ccc(cc1)-c1nc(nc(c1)-c1ccccc1)C(C#N)C#N

InChI:

InChI=1/C19H11BrN4/c20-16-8-6-14(7-9-16)18-10-17(13-4-2-1-3-5-13)23-19(24-18)15(11-21)12-22/h1-10,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6154 kcal/mol

Physical Properties
Molecular Weight: 375.229 g/mol	logS: -6.66464	SlogP: 4.70387	Reactive groups: 0

Topological Properties
Globularity: 0.0302164	Sterimol/B1: 3.18147	Sterimol/B2: 4.07214	Sterimol/B3: 4.07712
Sterimol/B4: 8.625	Sterimol/L: 16.2653

Surface and Volume Properties
Accessible surface: 601.622	Positive charged surface: 225.579	Negative charged surface: 364.972	Volume: 319.5
Hydrophobic surface: 432.508	Hydrophilic surface: 169.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.