MMsINC Database Search


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MMsINC code: MMs01493217

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₄

SMILES:

Clc1ccc(cc1N)C(OCC(=O)N1CC(=O)Nc2c1cccc2)=O

InChI:

InChI=1/C17H14ClN3O4/c18-11-6-5-10(7-12(11)19)17(24)25-9-16(23)21-8-15(22)20-13-3-1-2-4-14(13)21/h1-7H,8-9,19H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.995 kcal/mol

Physical Properties
Molecular Weight: 359.769 g/mol	logS: -4.46315	SlogP: 2.0643	Reactive groups: 0

Topological Properties
Globularity: 0.013763	Sterimol/B1: 2.59588	Sterimol/B2: 3.06297	Sterimol/B3: 3.09108
Sterimol/B4: 7.22008	Sterimol/L: 17.9082

Surface and Volume Properties
Accessible surface: 584.825	Positive charged surface: 310.3	Negative charged surface: 274.524	Volume: 307.125
Hydrophobic surface: 387.067	Hydrophilic surface: 197.758

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.