MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02787996

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C20H14ClN3O4/c21-17-11-6-14(12-18(17)24(27)28)20(26)23-16-9-7-15(8-10-16)22-19(25)13-4-2-1-3-5-13/h1-12H,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.45 kcal/mol

Physical Properties
Molecular Weight: 395.802 g/mol	logS: -6.84938	SlogP: 4.7528	Reactive groups: 0

Topological Properties
Globularity: 0.0171897	Sterimol/B1: 3.00656	Sterimol/B2: 3.08021	Sterimol/B3: 4.37412
Sterimol/B4: 4.78565	Sterimol/L: 21.8105

Surface and Volume Properties
Accessible surface: 632.895	Positive charged surface: 275.692	Negative charged surface: 357.203	Volume: 341.5
Hydrophobic surface: 486.518	Hydrophilic surface: 146.377

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.