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PUBCHEM-ZINC05604877

MMsINC code: MMs03322267

Type: Ionized
Formula: C₁₈H₁₅ClN₃O₃-

SMILES:

Clc1cc(NC(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])ccc1

InChI:

InChI=1/C18H16ClN3O3/c19-12-4-3-5-13(9-12)21-18(25)22-16(17(23)24)8-11-10-20-15-7-2-1-6-14(11)15/h1-7,9-10,16,20H,8H2,(H,23,24)(H2,21,22,25)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4059 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.789 g/mol	logS: -4.53804	SlogP: 2.30397	Reactive groups: 0

Topological Properties
Globularity: 0.0936445	Sterimol/B1: 2.24643	Sterimol/B2: 3.91619	Sterimol/B3: 5.16555
Sterimol/B4: 7.85444	Sterimol/L: 16.1169

Surface and Volume Properties
Accessible surface: 587.889	Positive charged surface: 283.529	Negative charged surface: 301.862	Volume: 320
Hydrophobic surface: 427.184	Hydrophilic surface: 160.705

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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:

MMs03322266
PUBCHEM-ZINC05604877