MMsINC Database Search


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MMsINC code: MMs00348512

Type: Ionized
Formula: C₁₃H₉N₂O₄-

SMILES:

O=C([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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1973 kcal/mol

Physical Properties
Molecular Weight: 257.225 g/mol	logS: -4.02528	SlogP: 1.7019	Reactive groups: 0

Topological Properties
Globularity: 0.0237172	Sterimol/B1: 2.63039	Sterimol/B2: 2.63404	Sterimol/B3: 3.48651
Sterimol/B4: 5.90897	Sterimol/L: 14.4835

Surface and Volume Properties
Accessible surface: 451.509	Positive charged surface: 184.346	Negative charged surface: 267.163	Volume: 225.625
Hydrophobic surface: 287.861	Hydrophilic surface: 163.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs00348511
ASINEX-ZINC04522367