MMsINC Database Search


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

MMsINC code: MMs01242260

Type: Tautomer
Formula: C₂₁H₁₆N₄O₃

SMILES:

O=C(Nc1cc2nc(n(c2cc1)-c1ccccc1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C21H16N4O3/c1-14-22-18-13-15(11-12-20(18)24(14)16-7-3-2-4-8-16)23-21(26)17-9-5-6-10-19(17)25(27)28/h2-13H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.802 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -6.27496	SlogP: 4.49442	Reactive groups: 0

Topological Properties
Globularity: 0.0626002	Sterimol/B1: 2.17988	Sterimol/B2: 3.57342	Sterimol/B3: 4.91357
Sterimol/B4: 7.29692	Sterimol/L: 18.4317

Surface and Volume Properties
Accessible surface: 625.409	Positive charged surface: 319.344	Negative charged surface: 306.064	Volume: 341.5
Hydrophobic surface: 502.239	Hydrophilic surface: 123.17

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01242259
ENAMINE-ZINC01510400