MMsINC Database Search


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MMsINC code: MMs00757904

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ccc(NC(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C14H13ClN2O/c1-10-4-2-3-5-13(10)17-14(18)16-12-8-6-11(15)7-9-12/h2-9H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7271 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -4.14681	SlogP: 4.29242	Reactive groups: 0

Topological Properties
Globularity: 0.0443168	Sterimol/B1: 2.10704	Sterimol/B2: 2.58693	Sterimol/B3: 3.52728
Sterimol/B4: 6.59981	Sterimol/L: 15.6671

Surface and Volume Properties
Accessible surface: 477.723	Positive charged surface: 245.715	Negative charged surface: 232.008	Volume: 243.5
Hydrophobic surface: 429.906	Hydrophilic surface: 47.817

Pharmacophoric Properties
Hydrogen bond donors: 2	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.