MMsINC Database Search


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MMsINC code: MMs00659521

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C1CC(=O)Nc2c1ccc1c2cccc1

InChI:

InChI=1/C19H13ClN2O3/c20-17-8-6-12(22(24)25)9-16(17)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)=102.995 kcal/mol

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

Topological Properties
Globularity: 0.232572	Sterimol/B1: 2.88837	Sterimol/B2: 4.78725	Sterimol/B3: 5.56542
Sterimol/B4: 5.72442	Sterimol/L: 13.6164

Surface and Volume Properties
Accessible surface: 535.694	Positive charged surface: 211.238	Negative charged surface: 313.385	Volume: 301.75
Hydrophobic surface: 409.479	Hydrophilic surface: 126.215

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.