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PUBCHEM-ZINC03109884

MMsINC code: MMs02995379

Type: Ionized
Formula: C₁₈H₁₅ClN₃O₃-

SMILES:

Clc1ccccc1C(=O)NC(CCc1[nH]c2c(n1)cccc2)C(=O)[O-]

InChI:

InChI=1/C18H16ClN3O3/c19-12-6-2-1-5-11(12)17(23)22-15(18(24)25)9-10-16-20-13-7-3-4-8-14(13)21-16/h1-8,15H,9-10H2,(H,20,21)(H,22,23)(H,24,25)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5892 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.789 g/mol	logS: -4.80425	SlogP: 1.69737	Reactive groups: 0

Topological Properties
Globularity: 0.0745951	Sterimol/B1: 2.30088	Sterimol/B2: 3.74974	Sterimol/B3: 4.8838
Sterimol/B4: 8.4874	Sterimol/L: 17.4673

Surface and Volume Properties
Accessible surface: 597.664	Positive charged surface: 286.31	Negative charged surface: 311.354	Volume: 319.875
Hydrophobic surface: 446.121	Hydrophilic surface: 151.543

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02995378
PUBCHEM-ZINC03109884