MMsINC Database Search


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MMsINC code: MMs03620421

Type: Neutral
Formula: C₁₄H₈ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)n1ncc2c1cc([N+](=O)[O-])cc2

InChI:

InChI=1/C14H8ClN3O3/c15-11-4-1-9(2-5-11)14(19)17-13-7-12(18(20)21)6-3-10(13)8-16-17/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.435 kcal/mol

Physical Properties
Molecular Weight: 301.689 g/mol	logS: -5.24134	SlogP: 3.2864	Reactive groups: 0

Topological Properties
Globularity: 0.000606932	Sterimol/B1: 2.16766	Sterimol/B2: 2.20691	Sterimol/B3: 3.25912
Sterimol/B4: 6.4756	Sterimol/L: 16.3406

Surface and Volume Properties
Accessible surface: 486.993	Positive charged surface: 192.62	Negative charged surface: 288.582	Volume: 247.75
Hydrophobic surface: 369.058	Hydrophilic surface: 117.935

Pharmacophoric Properties
Hydrogen bond donors: 0	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.