MMsINC Database Search


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MMsINC code: MMs02303438

Type: Neutral
Formula: C₁₅H₁₀N₂O₆

SMILES:

OC(=O)\C(=C/c1ccc([N+](=O)[O-])cc1)\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H10N2O6/c18-15(19)14(11-3-7-13(8-4-11)17(22)23)9-10-1-5-12(6-2-10)16(20)21/h1-9H,(H,18,19)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.847 kcal/mol

Physical Properties
Molecular Weight: 314.253 g/mol	logS: -5.21805	SlogP: 3.1282	Reactive groups: 0

Topological Properties
Globularity: 0.0425038	Sterimol/B1: 2.28767	Sterimol/B2: 3.35971	Sterimol/B3: 4.0779
Sterimol/B4: 4.81769	Sterimol/L: 17.1319

Surface and Volume Properties
Accessible surface: 511.88	Positive charged surface: 209.985	Negative charged surface: 301.895	Volume: 262.125
Hydrophobic surface: 279.828	Hydrophilic surface: 232.052

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

MMs02303439
NCID-ZINC01667262