MMsINC Database Search


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MMsINC code: MMs03190656

Type: Neutral
Formula: C₂₀H₁₄BrN₅

SMILES:

Brc1ccc(cc1)-c1nc(N\N=C\c2cccnc2)c2c(n1)cccc2

InChI:

InChI=1/C20H14BrN5/c21-16-9-7-15(8-10-16)19-24-18-6-2-1-5-17(18)20(25-19)26-23-13-14-4-3-11-22-12-14/h1-13H,(H,24,25,26)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0918 kcal/mol

Physical Properties
Molecular Weight: 404.271 g/mol	logS: -6.58562	SlogP: 4.9003	Reactive groups: 0

Topological Properties
Globularity: 4.61947e-07	Sterimol/B1: 2.16339	Sterimol/B2: 2.16861	Sterimol/B3: 2.56045
Sterimol/B4: 13.1197	Sterimol/L: 15.6276

Surface and Volume Properties
Accessible surface: 634.045	Positive charged surface: 321.022	Negative charged surface: 301.952	Volume: 346.5
Hydrophobic surface: 545.965	Hydrophilic surface: 88.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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.