MMsINC Database Search


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MMsINC code: MMs02614248

Type: Neutral
Formula: C₁₈H₁₅BrN₄

SMILES:

Brc1cc(cnc1)-c1nc(nc(NCC=C)c1)-c1ccccc1

InChI:

InChI=1/C18H15BrN4/c1-2-8-21-17-10-16(14-9-15(19)12-20-11-14)22-18(23-17)13-6-4-3-5-7-13/h2-7,9-12H,1,8H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5295 kcal/mol

Physical Properties
Molecular Weight: 367.25 g/mol	logS: -5.80478	SlogP: 4.566	Reactive groups: 0

Topological Properties
Globularity: 0.013831	Sterimol/B1: 2.2628	Sterimol/B2: 3.19646	Sterimol/B3: 3.36093
Sterimol/B4: 10.6134	Sterimol/L: 15.2748

Surface and Volume Properties
Accessible surface: 592.325	Positive charged surface: 301.21	Negative charged surface: 281.137	Volume: 319.125
Hydrophobic surface: 460.737	Hydrophilic surface: 131.588

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.