MMsINC Database Search


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MMsINC code: MMs03785792

Type: Neutral
Formula: C₁₆H₁₄BrN₃O

SMILES:

BrC=1C=CC2=NC(=O)C(Nc3ccc(N(C)C)cc3)=C2C=1

InChI:

InChI=1/C16H14BrN3O/c1-20(2)12-6-4-11(5-7-12)18-15-13-9-10(17)3-8-14(13)19-16(15)21/h3-9H,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.855 kcal/mol

Physical Properties
Molecular Weight: 344.212 g/mol	logS: -4.97154	SlogP: 3.3573	Reactive groups: 0

Topological Properties
Globularity: 0.0732494	Sterimol/B1: 2.20639	Sterimol/B2: 3.85489	Sterimol/B3: 5.20516
Sterimol/B4: 5.85221	Sterimol/L: 15.6041

Surface and Volume Properties
Accessible surface: 548.099	Positive charged surface: 302.265	Negative charged surface: 245.834	Volume: 287.625
Hydrophobic surface: 458.568	Hydrophilic surface: 89.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.