MMsINC Database Search


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MMsINC code: MMs00852759

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cc(NC(=O)Cc2c3c(n(c2)C)cccc3)ccc1

InChI:

InChI=1/C17H15ClN2O/c1-20-11-12(15-7-2-3-8-16(15)20)9-17(21)19-14-6-4-5-13(18)10-14/h2-8,10-11H,9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9822 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.33454	SlogP: 4.37207	Reactive groups: 0

Topological Properties
Globularity: 0.114147	Sterimol/B1: 2.32842	Sterimol/B2: 3.69449	Sterimol/B3: 4.38897
Sterimol/B4: 7.61627	Sterimol/L: 15.6855

Surface and Volume Properties
Accessible surface: 550.059	Positive charged surface: 306.668	Negative charged surface: 240.025	Volume: 285.875
Hydrophobic surface: 499.684	Hydrophilic surface: 50.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.