MMsINC Database Search


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MMsINC code: MMs00279041

Type: Neutral
Formula: C₁₃H₈ClN₃O₅

SMILES:

Clc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.021 kcal/mol

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

Topological Properties
Globularity: 0.0175027	Sterimol/B1: 2.2784	Sterimol/B2: 2.51484	Sterimol/B3: 3.15664
Sterimol/B4: 6.11085	Sterimol/L: 16.4705

Surface and Volume Properties
Accessible surface: 497.023	Positive charged surface: 163.725	Negative charged surface: 333.298	Volume: 250.875
Hydrophobic surface: 305.935	Hydrophilic surface: 191.088

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.