MMsINC Database Search


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MMsINC code: MMs02693450

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2ccccc2C)cc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5856 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -5.35331	SlogP: 3.80892	Reactive groups: 0

Topological Properties
Globularity: 0.0331427	Sterimol/B1: 2.0959	Sterimol/B2: 2.33864	Sterimol/B3: 3.55104
Sterimol/B4: 6.54313	Sterimol/L: 15.2538

Surface and Volume Properties
Accessible surface: 480.199	Positive charged surface: 209.72	Negative charged surface: 270.479	Volume: 251
Hydrophobic surface: 384.21	Hydrophilic surface: 95.989

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.