MMsINC Database Search


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MMsINC code: MMs00688867

Type: Neutral
Formula: C₁₈H₁₄BrN₅

SMILES:

Brc1ccc(Nc2ncnc3n(ncc23)Cc2ccccc2)cc1

InChI:

InChI=1/C18H14BrN5/c19-14-6-8-15(9-7-14)23-17-16-10-22-24(18(16)21-12-20-17)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2931 kcal/mol

Physical Properties
Molecular Weight: 380.249 g/mol	logS: -6.01884	SlogP: 4.6471	Reactive groups: 0

Topological Properties
Globularity: 0.0656357	Sterimol/B1: 2.30312	Sterimol/B2: 3.18804	Sterimol/B3: 5.21989
Sterimol/B4: 5.81126	Sterimol/L: 17.6703

Surface and Volume Properties
Accessible surface: 593.531	Positive charged surface: 326.754	Negative charged surface: 261.209	Volume: 322.875
Hydrophobic surface: 509.651	Hydrophilic surface: 83.88

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

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Ions/Tautomers related molecules: no related molecules available.