MMsINC Database Search


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MMsINC code: MMs01318594

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₄

SMILES:

Clc1cc(NC(=O)COC(=O)/C(=C/c2ccc(OC)cc2)/C#N)c(cc1)C#N

InChI:

InChI=1/C20H14ClN3O4/c1-27-17-6-2-13(3-7-17)8-15(11-23)20(26)28-12-19(25)24-18-9-16(21)5-4-14(18)10-22/h2-9H,12H2,1H3,(H,24,25)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.031 kcal/mol

Physical Properties
Molecular Weight: 395.802 g/mol	logS: -5.79142	SlogP: 3.30917	Reactive groups: 0

Topological Properties
Globularity: 0.0184447	Sterimol/B1: 3.10962	Sterimol/B2: 3.65981	Sterimol/B3: 4.34823
Sterimol/B4: 6.49872	Sterimol/L: 20.6414

Surface and Volume Properties
Accessible surface: 670.935	Positive charged surface: 347.848	Negative charged surface: 323.087	Volume: 350.25
Hydrophobic surface: 455.274	Hydrophilic surface: 215.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.