MMsINC Database Search


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

MMsINC code: MMs02054765

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O=C1N(CC(NC(=O)c2cc([N+](=O)[O-])ccc2)C1)c1ccccc1

InChI:

InChI=1/C17H15N3O4/c21-16-10-13(11-19(16)14-6-2-1-3-7-14)18-17(22)12-5-4-8-15(9-12)20(23)24/h1-9,13H,10-11H2,(H,18,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1253 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -4.24244	SlogP: 2.1301	Reactive groups: 0

Topological Properties
Globularity: 0.0331159	Sterimol/B1: 2.88652	Sterimol/B2: 3.26726	Sterimol/B3: 3.41002
Sterimol/B4: 5.11391	Sterimol/L: 19.0226

Surface and Volume Properties
Accessible surface: 555.715	Positive charged surface: 273.866	Negative charged surface: 281.849	Volume: 292.25
Hydrophobic surface: 400.677	Hydrophilic surface: 155.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.