MMsINC Database Search


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MMsINC code: MMs00353931

Type: Neutral
Formula: C₁₇H₁₃BrClN₃O₂

SMILES:

Brc1cc(Cl)ccc1OCC(=O)N\N=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H13BrClN3O2/c18-14-7-12(19)5-6-16(14)24-10-17(23)22-21-9-11-8-20-15-4-2-1-3-13(11)15/h1-9,20H,10H2,(H,22,23)/b21-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.488 kcal/mol

Physical Properties
Molecular Weight: 406.667 g/mol	logS: -5.72955	SlogP: 4.1129	Reactive groups: 0

Topological Properties
Globularity: 0.0170099	Sterimol/B1: 2.097	Sterimol/B2: 3.94957	Sterimol/B3: 4.48562
Sterimol/B4: 4.92085	Sterimol/L: 18.6834

Surface and Volume Properties
Accessible surface: 612.249	Positive charged surface: 261.676	Negative charged surface: 345.474	Volume: 323.875
Hydrophobic surface: 485.122	Hydrophilic surface: 127.127

Pharmacophoric Properties
Hydrogen bond donors: 2	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.