MMsINC Database Search


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MMsINC code: MMs03452944

Type: Neutral
Formula: C₁₂H₈ClN₃O₃

SMILES:

Clc1cc(C(=O)Nc2ccncc2)c([N+](=O)[O-])cc1

InChI:

InChI=1/C12H8ClN3O3/c13-8-1-2-11(16(18)19)10(7-8)12(17)15-9-3-5-14-6-4-9/h1-7H,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5557 kcal/mol

Physical Properties
Molecular Weight: 277.667 g/mol	logS: -3.62125	SlogP: 2.8955	Reactive groups: 0

Topological Properties
Globularity: 0.0182623	Sterimol/B1: 2.40667	Sterimol/B2: 2.88112	Sterimol/B3: 4.68892
Sterimol/B4: 5.68175	Sterimol/L: 13.4946

Surface and Volume Properties
Accessible surface: 456.578	Positive charged surface: 219.096	Negative charged surface: 237.482	Volume: 228.5
Hydrophobic surface: 339.42	Hydrophilic surface: 117.158

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.