MMsINC Database Search


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MMsINC code: MMs00571158

Type: Neutral
Formula: C₁₃H₁₀ClIN₂O₂

SMILES:

Ic1ccc(nc1)NC(=O)COc1ccc(Cl)cc1

InChI:

InChI=1/C13H10ClIN2O2/c14-9-1-4-11(5-2-9)19-8-13(18)17-12-6-3-10(15)7-16-12/h1-7H,8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1844 kcal/mol

Physical Properties
Molecular Weight: 388.592 g/mol	logS: -4.21062	SlogP: 3.3571	Reactive groups: 0

Topological Properties
Globularity: 0.00348303	Sterimol/B1: 2.43713	Sterimol/B2: 2.5218	Sterimol/B3: 2.54063
Sterimol/B4: 5.24944	Sterimol/L: 19.2923

Surface and Volume Properties
Accessible surface: 530.754	Positive charged surface: 231.634	Negative charged surface: 299.12	Volume: 266.125
Hydrophobic surface: 462.456	Hydrophilic surface: 68.298

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.