MMsINC Database Search


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MMsINC code: MMs03007823

Type: Neutral
Formula: C₁₅H₈N₂O₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2)C(=O)C=C1c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H8N2O6/c18-13-8-15(9-2-1-3-10(6-9)16(19)20)23-14-5-4-11(17(21)22)7-12(13)14/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7849 kcal/mol

Physical Properties
Molecular Weight: 312.237 g/mol	logS: -6.12895	SlogP: 3.1192	Reactive groups: 1

Topological Properties
Globularity: 2.76473e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10283	Sterimol/B3: 3.36117
Sterimol/B4: 6.54034	Sterimol/L: 15.8895

Surface and Volume Properties
Accessible surface: 499.17	Positive charged surface: 179.176	Negative charged surface: 319.994	Volume: 253.625
Hydrophobic surface: 291.035	Hydrophilic surface: 208.135

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.