MMsINC Database Search


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MMsINC code: MMs02519342

Type: Neutral
Formula: C₁₇H₁₁ClN₂O₂

SMILES:

Clc1[nH]c2c(cc(O)cc2)c1\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C17H11ClN2O2/c18-16-12(11-7-9(21)5-6-15(11)19-16)8-13-10-3-1-2-4-14(10)20-17(13)22/h1-8,19,21H,(H,20,22)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8586 kcal/mol

Physical Properties
Molecular Weight: 310.74 g/mol	logS: -4.96618	SlogP: 4.0196	Reactive groups: 0

Topological Properties
Globularity: 0.0431179	Sterimol/B1: 2.93434	Sterimol/B2: 3.10608	Sterimol/B3: 3.37711
Sterimol/B4: 6.65195	Sterimol/L: 15.414

Surface and Volume Properties
Accessible surface: 513.816	Positive charged surface: 258.051	Negative charged surface: 249.975	Volume: 270
Hydrophobic surface: 384.924	Hydrophilic surface: 128.892

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.