MMsINC Database Search


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MMsINC code: MMs00291018

Type: Tautomer
Formula: C₁₄H₈N₂O₄

SMILES:

OC=1c2c(ccc([N+](=O)[O-])c2)C(=O)C=1c1ncccc1

InChI:

InChI=1/C14H8N2O4/c17-13-9-5-4-8(16(19)20)7-10(9)14(18)12(13)11-3-1-2-6-15-11/h1-7,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8804 kcal/mol

Physical Properties
Molecular Weight: 268.228 g/mol	logS: -3.45459	SlogP: 2.6124	Reactive groups: 1

Topological Properties
Globularity: 4.69669e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10029	Sterimol/B3: 3.30856
Sterimol/B4: 5.03628	Sterimol/L: 15.568

Surface and Volume Properties
Accessible surface: 455.503	Positive charged surface: 219.569	Negative charged surface: 235.934	Volume: 230.75
Hydrophobic surface: 292.194	Hydrophilic surface: 163.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00291017
ASINEX-ZINC03876768