MMsINC Database Search


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MMsINC code: MMs00194135

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₃

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C1CC(=O)Nc2c1ccc1c2cccc1

InChI:

InChI=1/C19H13ClN2O3/c20-16-8-6-12(9-17(16)22(24)25)15-10-18(23)21-19-13-4-2-1-3-11(13)5-7-14(15)19/h1-9,15H,10H2,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.58 kcal/mol

Physical Properties
Molecular Weight: 352.777 g/mol	logS: -6.69762	SlogP: 4.8755	Reactive groups: 0

Topological Properties
Globularity: 0.17912	Sterimol/B1: 3.93836	Sterimol/B2: 4.08651	Sterimol/B3: 5.52771
Sterimol/B4: 6.0509	Sterimol/L: 15.228

Surface and Volume Properties
Accessible surface: 542.156	Positive charged surface: 222.79	Negative charged surface: 308.295	Volume: 300.375
Hydrophobic surface: 417.278	Hydrophilic surface: 124.878

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