MMsINC Database Search


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MMsINC code: MMs01987939

Type: Neutral
Formula: C₁₇H₁₄BrN₃O₂

SMILES:

Brc1cc2c(ncnc2Nc2cc(OC(=O)CC)ccc2)cc1

InChI:

InChI=1/C17H14BrN3O2/c1-2-16(22)23-13-5-3-4-12(9-13)21-17-14-8-11(18)6-7-15(14)19-10-20-17/h3-10H,2H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.498 kcal/mol

Physical Properties
Molecular Weight: 372.222 g/mol	logS: -5.71168	SlogP: 4.4513	Reactive groups: 0

Topological Properties
Globularity: 0.087738	Sterimol/B1: 2.20825	Sterimol/B2: 3.4753	Sterimol/B3: 5.52529
Sterimol/B4: 8.02751	Sterimol/L: 15.8646

Surface and Volume Properties
Accessible surface: 585.313	Positive charged surface: 310.245	Negative charged surface: 269.943	Volume: 308.625
Hydrophobic surface: 456.778	Hydrophilic surface: 128.535

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.