MMsINC Database Search


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MMsINC code: MMs01081828

Type: Neutral
Formula: C₁₃H₆N₂O₆

SMILES:

O1c2cc([N+](=O)[O-])ccc2-c2c(cc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C13H6N2O6/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)21-13/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.99 kcal/mol

Physical Properties
Molecular Weight: 286.199 g/mol	logS: -6.27202	SlogP: 2.7026	Reactive groups: 0

Topological Properties
Globularity: 0.00397875	Sterimol/B1: 2.19684	Sterimol/B2: 2.48567	Sterimol/B3: 2.49975
Sterimol/B4: 6.34455	Sterimol/L: 14.8692

Surface and Volume Properties
Accessible surface: 442.158	Positive charged surface: 139.118	Negative charged surface: 292.59	Volume: 222.125
Hydrophobic surface: 214.902	Hydrophilic surface: 227.256

Pharmacophoric Properties
Hydrogen bond donors: 0	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.