MMsINC Database Search


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MMsINC code: MMs02347770

Type: Ionized
Formula: C₁₈H₁₃ClIN₂O₂-

SMILES:

Ic1cc2c(nc(cc2C(=O)[O-])-c2ccc(N(C)C)cc2Cl)cc1

InChI:

InChI=1/C18H14ClIN2O2/c1-22(2)11-4-5-12(15(19)8-11)17-9-14(18(23)24)13-7-10(20)3-6-16(13)21-17/h3-9H,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6051 kcal/mol

Physical Properties
Molecular Weight: 451.671 g/mol	logS: -6.25167	SlogP: 3.5893	Reactive groups: 0

Topological Properties
Globularity: 0.0515252	Sterimol/B1: 2.79906	Sterimol/B2: 3.35824	Sterimol/B3: 5.04573
Sterimol/B4: 6.74031	Sterimol/L: 18.3805

Surface and Volume Properties
Accessible surface: 601.115	Positive charged surface: 271.568	Negative charged surface: 321.637	Volume: 332
Hydrophobic surface: 504.943	Hydrophilic surface: 96.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02347769
NCID-ZINC01723504