MMsINC Database Search


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MMsINC code: MMs03937863

Type: Neutral
Formula: C₁₆H₁₆ClN₃O

SMILES:

ClC=1N=C(NCCCC#C)C(=O)N(C=1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2895 kcal/mol

Physical Properties
Molecular Weight: 301.777 g/mol	logS: -4.0029	SlogP: 2.84331	Reactive groups: 0

Topological Properties
Globularity: 0.0611387	Sterimol/B1: 3.31155	Sterimol/B2: 3.35291	Sterimol/B3: 4.00645
Sterimol/B4: 7.76604	Sterimol/L: 17.2382

Surface and Volume Properties
Accessible surface: 573.198	Positive charged surface: 301.016	Negative charged surface: 272.182	Volume: 292.5
Hydrophobic surface: 476.812	Hydrophilic surface: 96.386

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.