MMsINC Database Search


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MMsINC code: MMs00354529

Type: Neutral
Formula: C₁₉H₁₇BrN₄

SMILES:

Brc1ccc(cc1)/C(=N/Nc1nc(nc(c1)-c1ccccc1)C)/C

InChI:

InChI=1/C19H17BrN4/c1-13(15-8-10-17(20)11-9-15)23-24-19-12-18(21-14(2)22-19)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,21,22,24)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1776 kcal/mol

Physical Properties
Molecular Weight: 381.277 g/mol	logS: -6.00505	SlogP: 5.05062	Reactive groups: 0

Topological Properties
Globularity: 0.00369722	Sterimol/B1: 1.969	Sterimol/B2: 2.51212	Sterimol/B3: 2.51326
Sterimol/B4: 8.20591	Sterimol/L: 20.0816

Surface and Volume Properties
Accessible surface: 629.916	Positive charged surface: 310.001	Negative charged surface: 314.323	Volume: 338.5
Hydrophobic surface: 567.306	Hydrophilic surface: 62.61

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.