MMsINC Database Search


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MMsINC code: MMs01086350

Type: Neutral
Formula: C₁₃H₈ClN₃O₆

SMILES:

Clc1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C13H8ClN3O6/c14-7-5-10(12(18)11(6-7)17(22)23)13(19)15-8-1-3-9(4-2-8)16(20)21/h1-6,18H,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.497 kcal/mol

Physical Properties
Molecular Weight: 337.675 g/mol	logS: -5.30767	SlogP: 3.1143	Reactive groups: 0

Topological Properties
Globularity: 0.0182587	Sterimol/B1: 2.1047	Sterimol/B2: 3.18945	Sterimol/B3: 3.73253
Sterimol/B4: 6.26063	Sterimol/L: 16.8184

Surface and Volume Properties
Accessible surface: 511.807	Positive charged surface: 176.98	Negative charged surface: 334.827	Volume: 258.875
Hydrophobic surface: 289.08	Hydrophilic surface: 222.727

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.