MMsINC Database Search


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MMsINC code: MMs02149598

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₃

SMILES:

Clc1ccc(NC(O\N=C(\C)/c2onc(c2)-c2ccccc2)=O)cc1

InChI:

InChI=1/C18H14ClN3O3/c1-12(17-11-16(22-24-17)13-5-3-2-4-6-13)21-25-18(23)20-15-9-7-14(19)8-10-15/h2-11H,1H3,(H,20,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.524 kcal/mol

Physical Properties
Molecular Weight: 355.781 g/mol	logS: -5.8143	SlogP: 4.9677	Reactive groups: 0

Topological Properties
Globularity: 0.00918625	Sterimol/B1: 2.06607	Sterimol/B2: 2.60913	Sterimol/B3: 2.91044
Sterimol/B4: 9.07794	Sterimol/L: 19.575

Surface and Volume Properties
Accessible surface: 622.101	Positive charged surface: 301.605	Negative charged surface: 320.496	Volume: 315.875
Hydrophobic surface: 523.446	Hydrophilic surface: 98.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.