MMsINC Database Search


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MMsINC code: MMs00597020

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₄

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H12ClN3O4/c1-9(20)17-10-2-4-11(5-3-10)18-15(21)13-8-12(19(22)23)6-7-14(13)16/h2-8H,1H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.935 kcal/mol

Physical Properties
Molecular Weight: 333.731 g/mol	logS: -5.08884	SlogP: 3.4589	Reactive groups: 0

Topological Properties
Globularity: 0.0163693	Sterimol/B1: 2.69377	Sterimol/B2: 3.10087	Sterimol/B3: 4.96199
Sterimol/B4: 5.05955	Sterimol/L: 17.7166

Surface and Volume Properties
Accessible surface: 540.051	Positive charged surface: 244.383	Negative charged surface: 295.668	Volume: 279.625
Hydrophobic surface: 379.31	Hydrophilic surface: 160.741

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.