MMsINC Database Search


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MMsINC code: MMs00644926

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1cc(ccc1C)C(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C15H13ClN2O3/c1-9-3-5-11(7-13(9)16)15(19)17-14-8-12(18(20)21)6-4-10(14)2/h3-8H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.065 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -5.20033	SlogP: 4.11734	Reactive groups: 0

Topological Properties
Globularity: 0.0173936	Sterimol/B1: 2.07789	Sterimol/B2: 2.28642	Sterimol/B3: 3.30046
Sterimol/B4: 8.03036	Sterimol/L: 15.3727

Surface and Volume Properties
Accessible surface: 520.515	Positive charged surface: 222.962	Negative charged surface: 297.554	Volume: 266.875
Hydrophobic surface: 409.847	Hydrophilic surface: 110.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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.