MMsINC Database Search


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MMsINC code: MMs02351437

Type: Ionized
Formula: C₁₄H₁₀NO₄-

SMILES:

O=C([O-])Cc1c2c3c(CCc3ccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C14H11NO4/c16-12(17)7-10-4-3-8-1-2-9-5-6-11(15(18)19)14(10)13(8)9/h3-6H,1-2,7H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4089 kcal/mol

Physical Properties
Molecular Weight: 256.237 g/mol	logS: -5.19011	SlogP: 1.13891	Reactive groups: 0

Topological Properties
Globularity: 0.0877415	Sterimol/B1: 2.51066	Sterimol/B2: 3.14491	Sterimol/B3: 3.93667
Sterimol/B4: 7.61112	Sterimol/L: 11.1831

Surface and Volume Properties
Accessible surface: 419.564	Positive charged surface: 195.087	Negative charged surface: 216.881	Volume: 225.375
Hydrophobic surface: 274.812	Hydrophilic surface: 144.752

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02351436
NCID-ZINC01727965