MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02480288

Type: Ionized
Formula: C₁₀H₉N₄O₇-

SMILES:

O=C(NCC(=O)[O-])CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C10H10N4O7/c15-9(12-5-10(16)17)4-11-7-2-1-6(13(18)19)3-8(7)14(20)21/h1-3,11H,4-5H2,(H,12,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6786 kcal/mol

Physical Properties
Molecular Weight: 297.203 g/mol	logS: -3.19066	SlogP: -1.219	Reactive groups: 0

Topological Properties
Globularity: 0.0148084	Sterimol/B1: 2.49725	Sterimol/B2: 2.59817	Sterimol/B3: 2.91733
Sterimol/B4: 6.5722	Sterimol/L: 17.0281

Surface and Volume Properties
Accessible surface: 487.169	Positive charged surface: 195.017	Negative charged surface: 292.152	Volume: 231.875
Hydrophobic surface: 177.382	Hydrophilic surface: 309.787

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02480287
NCID-ZINC05608269