MMsINC Database Search


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MMsINC code: MMs01972293

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1ccccc1N1C(=O)C(Nc2ccccc2)CC1=O

InChI:

InChI=1/C16H13ClN2O2/c17-12-8-4-5-9-14(12)19-15(20)10-13(16(19)21)18-11-6-2-1-3-7-11/h1-9,13,18H,10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5449 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.22414	SlogP: 3.084	Reactive groups: 0

Topological Properties
Globularity: 0.130497	Sterimol/B1: 2.12061	Sterimol/B2: 3.40931	Sterimol/B3: 4.88642
Sterimol/B4: 6.07614	Sterimol/L: 14.8335

Surface and Volume Properties
Accessible surface: 512.498	Positive charged surface: 246.487	Negative charged surface: 266.011	Volume: 272.625
Hydrophobic surface: 440.633	Hydrophilic surface: 71.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.