MMsINC Database Search


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MMsINC code: MMs03923527

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

SMILES:

O=C(\C=C\c1[n+]([O-])cccc1)c1cc[n+]([O-])cc1

InChI:

InChI=1/C13H10N2O3/c16-13(11-6-9-14(17)10-7-11)5-4-12-3-1-2-8-15(12)18/h1-10H/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1346 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -2.26673	SlogP: 0.8495	Reactive groups: 1

Topological Properties
Globularity: 0.000469327	Sterimol/B1: 2.19673	Sterimol/B2: 2.20319	Sterimol/B3: 2.56503
Sterimol/B4: 5.97003	Sterimol/L: 15.2177

Surface and Volume Properties
Accessible surface: 448.491	Positive charged surface: 171.831	Negative charged surface: 276.66	Volume: 222.625
Hydrophobic surface: 333.665	Hydrophilic surface: 114.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.