MMsINC Database Search


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MMsINC code: MMs00656210

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2noc(c2)-c2ccccc2)ccc1

InChI:

InChI=1/C16H11ClN2O2/c17-12-7-4-8-13(9-12)18-16(20)14-10-15(21-19-14)11-5-2-1-3-6-11/h1-10H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3544 kcal/mol

Physical Properties
Molecular Weight: 298.729 g/mol	logS: -5.28361	SlogP: 4.2473	Reactive groups: 0

Topological Properties
Globularity: 0.00925349	Sterimol/B1: 2.4713	Sterimol/B2: 3.11495	Sterimol/B3: 4.11015
Sterimol/B4: 4.56614	Sterimol/L: 17.7639

Surface and Volume Properties
Accessible surface: 530.501	Positive charged surface: 237.138	Negative charged surface: 293.363	Volume: 266.75
Hydrophobic surface: 453.471	Hydrophilic surface: 77.03

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.