MMsINC Database Search


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MMsINC code: MMs00348511

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])ccc1Nc1ccccc1

InChI:

InChI=1/C13H10N2O4/c16-13(17)11-8-10(15(18)19)6-7-12(11)14-9-4-2-1-3-5-9/h1-8,14H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3494 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -3.76483	SlogP: 3.0366	Reactive groups: 0

Topological Properties
Globularity: 0.151274	Sterimol/B1: 2.97845	Sterimol/B2: 4.14262	Sterimol/B3: 4.74851
Sterimol/B4: 5.23296	Sterimol/L: 13.6507

Surface and Volume Properties
Accessible surface: 447.587	Positive charged surface: 219.121	Negative charged surface: 228.466	Volume: 225.875
Hydrophobic surface: 270.546	Hydrophilic surface: 177.041

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00348512
ASINEX-ZINC04522367