MMsINC Database Search


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MMsINC code: MMs00291019

Type: Tautomer
Formula: C₁₄H₈N₂O₄

SMILES:

O=C1c2c(ccc([N+](=O)[O-])c2)C(=O)C1c1ncccc1

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/h1-7,12H/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.295 kcal/mol

Physical Properties
Molecular Weight: 268.228 g/mol	logS: -3.53248	SlogP: 2.1526	Reactive groups: 0

Topological Properties
Globularity: 0.111185	Sterimol/B1: 2.39422	Sterimol/B2: 3.4417	Sterimol/B3: 4.9079
Sterimol/B4: 5.30877	Sterimol/L: 14.3271

Surface and Volume Properties
Accessible surface: 453.681	Positive charged surface: 206.766	Negative charged surface: 246.915	Volume: 227.25
Hydrophobic surface: 284.628	Hydrophilic surface: 169.053

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

search links for this molecule:

Parent related molecule:

MMs00291017
ASINEX-ZINC03876768