MMsINC Database Search


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MMsINC code: MMs01291439

Type: Neutral
Formula: C₁₂H₆N₄O₆

SMILES:

o1c(nnc1-c1oc([N+](=O)[O-])cc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H6N4O6/c17-15(18)8-3-1-7(2-4-8)11-13-14-12(22-11)9-5-6-10(21-9)16(19)20/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.301 kcal/mol

Physical Properties
Molecular Weight: 302.202 g/mol	logS: -7.49674	SlogP: 2.813	Reactive groups: 0

Topological Properties
Globularity: 2.12885e-07	Sterimol/B1: 2.0975	Sterimol/B2: 2.09824	Sterimol/B3: 2.6363
Sterimol/B4: 6.30158	Sterimol/L: 17.5031

Surface and Volume Properties
Accessible surface: 500.56	Positive charged surface: 173.318	Negative charged surface: 327.242	Volume: 235.875
Hydrophobic surface: 230.984	Hydrophilic surface: 269.576

Pharmacophoric Properties
Hydrogen bond donors: 0	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.