MMsINC Database Search


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MMsINC code: MMs00774719

Type: Ionized
Formula: C₁₈H₁₁ClN₃O₅-

SMILES:

Clc1ccc(N\C=C/2\C(=O)N(c3ccccc3)C(=O)NC\2=O)cc1C(=O)[O-]

InChI:

InChI=1/C18H12ClN3O5/c19-14-7-6-10(8-12(14)17(25)26)20-9-13-15(23)21-18(27)22(16(13)24)11-4-2-1-3-5-11/h1-9,20H,(H,25,26)(H,21,23,27)/p-1/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5481 kcal/mol

Physical Properties
Molecular Weight: 384.755 g/mol	logS: -5.08276	SlogP: 1.2823	Reactive groups: 0

Topological Properties
Globularity: 0.0129711	Sterimol/B1: 2.72175	Sterimol/B2: 2.79712	Sterimol/B3: 2.85623
Sterimol/B4: 8.40631	Sterimol/L: 17.7051

Surface and Volume Properties
Accessible surface: 592.568	Positive charged surface: 248.161	Negative charged surface: 344.407	Volume: 320.25
Hydrophobic surface: 372.123	Hydrophilic surface: 220.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00774718
CHEMBRIDGE-ZINC04657333