MMsINC Database Search


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MMsINC code: MMs03488958

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1cc(\C=C(\C#N)/c2[nH]c3c(n2)cccc3)c(OCC=C)cc1

InChI:

InChI=1/C19H14ClN3O/c1-2-9-24-18-8-7-15(20)11-13(18)10-14(12-21)19-22-16-5-3-4-6-17(16)23-19/h2-8,10-11H,1,9H2,(H,22,23)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.924 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -5.55154	SlogP: 4.84528	Reactive groups: 0

Topological Properties
Globularity: 0.11782	Sterimol/B1: 2.26218	Sterimol/B2: 5.47132	Sterimol/B3: 6.06511
Sterimol/B4: 6.36073	Sterimol/L: 16.1588

Surface and Volume Properties
Accessible surface: 581.585	Positive charged surface: 294.907	Negative charged surface: 286.678	Volume: 313.5
Hydrophobic surface: 419.867	Hydrophilic surface: 161.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.