MMsINC Database Search


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MMsINC code: MMs03937859

Type: Neutral
Formula: C₁₆H₁₆ClN₃O

SMILES:

ClC=1N=C(NCCC#C)C(=O)N(Cc2ccccc2)C=1C

InChI:

InChI=1/C16H16ClN3O/c1-3-4-10-18-15-16(21)20(12(2)14(17)19-15)11-13-8-6-5-7-9-13/h1,5-9H,4,10-11H2,2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.774 kcal/mol

Physical Properties
Molecular Weight: 301.777 g/mol	logS: -4.10729	SlogP: 2.84331	Reactive groups: 0

Topological Properties
Globularity: 0.0779788	Sterimol/B1: 2.93365	Sterimol/B2: 3.33136	Sterimol/B3: 3.92913
Sterimol/B4: 8.07456	Sterimol/L: 16.3736

Surface and Volume Properties
Accessible surface: 544.074	Positive charged surface: 281.516	Negative charged surface: 262.558	Volume: 289.5
Hydrophobic surface: 454.09	Hydrophilic surface: 89.984

Pharmacophoric Properties
Hydrogen bond donors: 1	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.