MMsINC Database Search


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

MMsINC code: MMs03400924

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O=C1N(N(C(=O)C1CCCC)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H19N3O4/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(13-11-15)22(25)26/h4-8,10-13,17H,2-3,9H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.837 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -6.05176	SlogP: 3.696	Reactive groups: 0

Topological Properties
Globularity: 0.0729697	Sterimol/B1: 3.22994	Sterimol/B2: 3.79365	Sterimol/B3: 4.68946
Sterimol/B4: 6.30689	Sterimol/L: 16.9729

Surface and Volume Properties
Accessible surface: 592.728	Positive charged surface: 328.306	Negative charged surface: 264.422	Volume: 327.75
Hydrophobic surface: 431.564	Hydrophilic surface: 161.164

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

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:

Ions/Tautomers related molecules

MMs03400925
PUBCHEM-ZINC05821903