MMsINC Database Search


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MMsINC code: MMs02206664

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₃

SMILES:

Clc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/Nc1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.144 kcal/mol

Physical Properties
Molecular Weight: 355.781 g/mol	logS: -5.5904	SlogP: 3.5553	Reactive groups: 0

Topological Properties
Globularity: 0.00395348	Sterimol/B1: 2.38913	Sterimol/B2: 2.72839	Sterimol/B3: 3.82273
Sterimol/B4: 6.46271	Sterimol/L: 20.7252

Surface and Volume Properties
Accessible surface: 613.82	Positive charged surface: 298.982	Negative charged surface: 314.838	Volume: 314.25
Hydrophobic surface: 465.712	Hydrophilic surface: 148.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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.