MMsINC Database Search


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MMsINC code: MMs00755377

Type: Tautomer
Formula: C₁₈H₁₀N₂O₄

SMILES:

O=C1c2c(ccc([N+](=O)[O-])c2)C(=O)C1c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H10N2O4/c21-17-12-7-6-11(20(23)24)9-13(12)18(22)16(17)15-8-5-10-3-1-2-4-14(10)19-15/h1-9,16H/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2232 kcal/mol

Physical Properties
Molecular Weight: 318.288 g/mol	logS: -5.37916	SlogP: 3.3058	Reactive groups: 0

Topological Properties
Globularity: 0.0833141	Sterimol/B1: 3.20883	Sterimol/B2: 3.51959	Sterimol/B3: 4.58503
Sterimol/B4: 5.16629	Sterimol/L: 16.6152

Surface and Volume Properties
Accessible surface: 522.903	Positive charged surface: 220.877	Negative charged surface: 296.49	Volume: 277.125
Hydrophobic surface: 350.545	Hydrophilic surface: 172.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00755375
CHEMBRIDGE-ZINC03876769