MMsINC Database Search


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MMsINC code: MMs00075133

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)c1cc([N+](=O)[O-])c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7184 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -5.03986	SlogP: 3.80892	Reactive groups: 0

Topological Properties
Globularity: 0.0145135	Sterimol/B1: 2.52942	Sterimol/B2: 3.09683	Sterimol/B3: 4.01172
Sterimol/B4: 5.41113	Sterimol/L: 15.174

Surface and Volume Properties
Accessible surface: 495.486	Positive charged surface: 206.338	Negative charged surface: 289.148	Volume: 250
Hydrophobic surface: 391.592	Hydrophilic surface: 103.894

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.