MMsINC Database Search


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MMsINC code: MMs00115599

Type: Neutral
Formula: C₂₀H₁₆ClN₃O

SMILES:

Clc1ccccc1\C=C(/C(=O)NCCc1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C20H16ClN3O/c21-18-7-3-1-5-14(18)11-16(12-22)20(25)23-10-9-15-13-24-19-8-4-2-6-17(15)19/h1-8,11,13,24H,9-10H2,(H,23,25)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5902 kcal/mol

Physical Properties
Molecular Weight: 349.821 g/mol	logS: -5.27735	SlogP: 4.08715	Reactive groups: 0

Topological Properties
Globularity: 0.119006	Sterimol/B1: 3.27594	Sterimol/B2: 3.33827	Sterimol/B3: 6.00257
Sterimol/B4: 8.41292	Sterimol/L: 16.0092

Surface and Volume Properties
Accessible surface: 614.041	Positive charged surface: 321.618	Negative charged surface: 287.012	Volume: 327.75
Hydrophobic surface: 472.477	Hydrophilic surface: 141.564

Pharmacophoric Properties
Hydrogen bond donors: 2	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.