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MMsINC code: MMs02347769

Type: Neutral
Formula: C₁₈H₁₄ClIN₂O₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6726 kcal/mol

Physical Properties
Molecular Weight: 452.679 g/mol	logS: -5.99122	SlogP: 4.924	Reactive groups: 0

Topological Properties
Globularity: 0.0345363	Sterimol/B1: 2.54025	Sterimol/B2: 4.40018	Sterimol/B3: 4.89318
Sterimol/B4: 5.63274	Sterimol/L: 18.1833

Surface and Volume Properties
Accessible surface: 603.521	Positive charged surface: 307.036	Negative charged surface: 286.326	Volume: 331.375
Hydrophobic surface: 498.752	Hydrophilic surface: 104.769

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: 0

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Ions/Tautomers related molecules

MMs02347770
NCID-ZINC01723504