MMsINC Database Search


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MMsINC code: MMs03370227

Type: Neutral
Formula: C₁₃H₈ClN₃O₅

SMILES:

Clc1cc(\C=N\c2ccc([N+](=O)[O-])cc2)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C13H8ClN3O5/c14-9-5-8(13(18)12(6-9)17(21)22)7-15-10-1-3-11(4-2-10)16(19)20/h1-7,18H/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.106 kcal/mol

Physical Properties
Molecular Weight: 321.676 g/mol	logS: -5.26242	SlogP: 3.6126	Reactive groups: 0

Topological Properties
Globularity: 0.0231312	Sterimol/B1: 2.2666	Sterimol/B2: 3.32235	Sterimol/B3: 3.50241
Sterimol/B4: 6.3298	Sterimol/L: 15.9623

Surface and Volume Properties
Accessible surface: 512.917	Positive charged surface: 185.838	Negative charged surface: 327.078	Volume: 253.625
Hydrophobic surface: 312.741	Hydrophilic surface: 200.176

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.