MMsINC Database Search


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MMsINC code: MMs00576459

Type: Neutral
Formula: C₁₃H₈ClN₃O₆

SMILES:

Clc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.516 kcal/mol

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

Topological Properties
Globularity: 0.020424	Sterimol/B1: 2.58391	Sterimol/B2: 2.88015	Sterimol/B3: 3.62874
Sterimol/B4: 6.70075	Sterimol/L: 15.7411

Surface and Volume Properties
Accessible surface: 511.011	Positive charged surface: 178.519	Negative charged surface: 332.492	Volume: 256.75
Hydrophobic surface: 290.21	Hydrophilic surface: 220.801

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.