MMsINC Database Search


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MMsINC code: MMs00343661

Type: Ionized
Formula: C₁₈H₁₃ClN₃O₃-

SMILES:

Clc1ccc(N2N=C(C)\C(=C\Nc3ccc(cc3)C(=O)[O-])\C2=O)cc1

InChI:

InChI=1/C18H14ClN3O3/c1-11-16(10-20-14-6-2-12(3-7-14)18(24)25)17(23)22(21-11)15-8-4-13(19)5-9-15/h2-10,20H,1H3,(H,24,25)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5331 kcal/mol

Physical Properties
Molecular Weight: 354.773 g/mol	logS: -5.01232	SlogP: 2.422	Reactive groups: 0

Topological Properties
Globularity: 0.00206524	Sterimol/B1: 2.17835	Sterimol/B2: 2.3771	Sterimol/B3: 2.37822
Sterimol/B4: 8.35318	Sterimol/L: 19.9456

Surface and Volume Properties
Accessible surface: 602.123	Positive charged surface: 264.215	Negative charged surface: 337.909	Volume: 317.125
Hydrophobic surface: 456	Hydrophilic surface: 146.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00343660
ASINEX-ZINC04498999