MMsINC Database Search


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MMsINC code: MMs00535163

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

[O-][n+]1c2c([n+]([O-])cc1-c1ccccc1)cccc2

InChI:

InChI=1/C14H10N2O2/c17-15-10-14(11-6-2-1-3-7-11)16(18)13-9-5-4-8-12(13)15/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4725 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -3.74584	SlogP: 1.7736	Reactive groups: 0

Topological Properties
Globularity: 0.0103301	Sterimol/B1: 2.43897	Sterimol/B2: 2.48893	Sterimol/B3: 3.71272
Sterimol/B4: 5.32598	Sterimol/L: 14.1949

Surface and Volume Properties
Accessible surface: 425.737	Positive charged surface: 194.401	Negative charged surface: 227.537	Volume: 219.75
Hydrophobic surface: 371.671	Hydrophilic surface: 54.066

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.