MMsINC Database Search


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MMsINC code: MMs00771650

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₃

SMILES:

Clc1cc2c(N(C)C(=O)C2(O)CC(=O)c2ncccc2)cc1

InChI:

InChI=1/C16H13ClN2O3/c1-19-13-6-5-10(17)8-11(13)16(22,15(19)21)9-14(20)12-4-2-3-7-18-12/h2-8,22H,9H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0658 kcal/mol

Physical Properties
Molecular Weight: 316.744 g/mol	logS: -3.01108	SlogP: 2.4835	Reactive groups: 0

Topological Properties
Globularity: 0.0865167	Sterimol/B1: 2.14806	Sterimol/B2: 2.50844	Sterimol/B3: 4.93455
Sterimol/B4: 8.78157	Sterimol/L: 14.7735

Surface and Volume Properties
Accessible surface: 524.995	Positive charged surface: 298.482	Negative charged surface: 226.512	Volume: 277.625
Hydrophobic surface: 437.092	Hydrophilic surface: 87.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.