MMsINC Database Search


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MMsINC code: MMs02609409

Type: Neutral
Formula: C₁₉H₁₇BrN₄

SMILES:

Brc1cc(cnc1)-c1nc(nc(N2CCc3c(C2)cccc3)c1)C

InChI:

InChI=1/C19H17BrN4/c1-13-22-18(16-8-17(20)11-21-10-16)9-19(23-13)24-7-6-14-4-2-3-5-15(14)12-24/h2-5,8-11H,6-7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.754 kcal/mol

Physical Properties
Molecular Weight: 381.277 g/mol	logS: -4.6979	SlogP: 4.43859	Reactive groups: 0

Topological Properties
Globularity: 0.0326689	Sterimol/B1: 2.02786	Sterimol/B2: 2.40993	Sterimol/B3: 4.03526
Sterimol/B4: 8.76806	Sterimol/L: 18.171

Surface and Volume Properties
Accessible surface: 598.03	Positive charged surface: 348.845	Negative charged surface: 243.593	Volume: 330.125
Hydrophobic surface: 541.966	Hydrophilic surface: 56.064

Pharmacophoric Properties
Hydrogen bond donors: 0	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.