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MMsINC code: MMs02052063

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₃

SMILES:

Clc1cccc(NC(=O)CCC(=O)N\N=C(/C)\c2occc2)c1C

InChI:

InChI=1/C17H18ClN3O3/c1-11-13(18)5-3-6-14(11)19-16(22)8-9-17(23)21-20-12(2)15-7-4-10-24-15/h3-7,10H,8-9H2,1-2H3,(H,19,22)(H,21,23)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0186 kcal/mol

Physical Properties
Molecular Weight: 347.802 g/mol	logS: -4.48301	SlogP: 3.50052	Reactive groups: 0

Topological Properties
Globularity: 0.0121044	Sterimol/B1: 2.08078	Sterimol/B2: 2.52619	Sterimol/B3: 3.36558
Sterimol/B4: 6.67684	Sterimol/L: 21.3279

Surface and Volume Properties
Accessible surface: 626.476	Positive charged surface: 335.519	Negative charged surface: 290.957	Volume: 317.625
Hydrophobic surface: 525.593	Hydrophilic surface: 100.883

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.