MMsINC Database Search


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MMsINC code: MMs00669915

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₄

SMILES:

Clc1ccccc1NC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H14ClN3O4/c21-16-9-2-4-11-18(16)23-20(26)15-8-1-3-10-17(15)22-19(25)13-6-5-7-14(12-13)24(27)28/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)=127.875 kcal/mol

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

Topological Properties
Globularity: 0.0237791	Sterimol/B1: 2.57837	Sterimol/B2: 2.88784	Sterimol/B3: 3.25388
Sterimol/B4: 10.0379	Sterimol/L: 17.3728

Surface and Volume Properties
Accessible surface: 624.73	Positive charged surface: 265.084	Negative charged surface: 359.647	Volume: 341.875
Hydrophobic surface: 494.786	Hydrophilic surface: 129.944

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.