MMsINC Database Search


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MMsINC code: MMs01985775

Type: Neutral
Formula: C₁₇H₁₆BrN₃O

SMILES:

Brc1cc2c(ncnc2Nc2ccccc2OCCC)cc1

InChI:

InChI=1/C17H16BrN3O/c1-2-9-22-16-6-4-3-5-15(16)21-17-13-10-12(18)7-8-14(13)19-11-20-17/h3-8,10-11H,2,9H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2882 kcal/mol

Physical Properties
Molecular Weight: 358.239 g/mol	logS: -5.73575	SlogP: 4.9247	Reactive groups: 0

Topological Properties
Globularity: 0.0227772	Sterimol/B1: 2.51646	Sterimol/B2: 3.45828	Sterimol/B3: 4.29716
Sterimol/B4: 8.4388	Sterimol/L: 15.0207

Surface and Volume Properties
Accessible surface: 577.271	Positive charged surface: 322.915	Negative charged surface: 249.544	Volume: 307.625
Hydrophobic surface: 481.02	Hydrophilic surface: 96.251

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.