MMsINC Database Search


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MMsINC code: MMs01084347

Type: Neutral
Formula: C₁₃H₈ClN₃O₅

SMILES:

Clc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9075 kcal/mol

Physical Properties
Molecular Weight: 321.676 g/mol	logS: -5.66962	SlogP: 3.4087	Reactive groups: 0

Topological Properties
Globularity: 0.0171735	Sterimol/B1: 2.097	Sterimol/B2: 3.25442	Sterimol/B3: 4.20847
Sterimol/B4: 6.29826	Sterimol/L: 16.3989

Surface and Volume Properties
Accessible surface: 503.763	Positive charged surface: 155.199	Negative charged surface: 348.564	Volume: 252.625
Hydrophobic surface: 304.323	Hydrophilic surface: 199.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.