MMsINC Database Search


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MMsINC code: MMs00343660

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₃

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)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.316 kcal/mol

Physical Properties
Molecular Weight: 355.781 g/mol	logS: -4.75187	SlogP: 3.7567	Reactive groups: 0

Topological Properties
Globularity: 0.00196966	Sterimol/B1: 2.19195	Sterimol/B2: 2.37349	Sterimol/B3: 2.3766
Sterimol/B4: 8.42707	Sterimol/L: 20.0222

Surface and Volume Properties
Accessible surface: 597.308	Positive charged surface: 291.061	Negative charged surface: 306.247	Volume: 317.625
Hydrophobic surface: 443.534	Hydrophilic surface: 153.774

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00343661
ASINEX-ZINC04498999