MMsINC Database Search


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MMsINC code: MMs00266882

Type: Neutral
Formula: C₂₃H₁₅ClN₂O₃

SMILES:

Clc1cc(-c2nc(cc(c2)-c2ccccc2[N+](=O)[O-])-c2ccccc2)c(O)cc1

InChI:

InChI=1/C23H15ClN2O3/c24-17-10-11-23(27)19(14-17)21-13-16(18-8-4-5-9-22(18)26(28)29)12-20(25-21)15-6-2-1-3-7-15/h1-14,27H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.173 kcal/mol

Physical Properties
Molecular Weight: 402.837 g/mol	logS: -8.50605	SlogP: 6.3498	Reactive groups: 0

Topological Properties
Globularity: 0.0689665	Sterimol/B1: 2.77142	Sterimol/B2: 3.70543	Sterimol/B3: 4.20556
Sterimol/B4: 12.6423	Sterimol/L: 14.7906

Surface and Volume Properties
Accessible surface: 628.885	Positive charged surface: 267.605	Negative charged surface: 348.365	Volume: 360.25
Hydrophobic surface: 527.704	Hydrophilic surface: 101.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.