MMsINC Database Search


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MMsINC code: MMs00588238

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)N(C)c1ccccc1

InChI:

InChI=1/C14H11ClN2O3/c1-16(10-5-3-2-4-6-10)14(18)12-9-11(17(19)20)7-8-13(12)15/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.994 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -4.7734	SlogP: 3.5248	Reactive groups: 0

Topological Properties
Globularity: 0.0284644	Sterimol/B1: 2.31576	Sterimol/B2: 3.12937	Sterimol/B3: 3.269
Sterimol/B4: 6.89987	Sterimol/L: 14.5938

Surface and Volume Properties
Accessible surface: 468.675	Positive charged surface: 205.015	Negative charged surface: 263.66	Volume: 249.25
Hydrophobic surface: 373.688	Hydrophilic surface: 94.987

Pharmacophoric Properties
Hydrogen bond donors: 0	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.