MMsINC Database Search


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

MMsINC code: MMs00723374

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O=C(NCC=C)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15N3O4/c1-2-11-18-17(22)14-5-3-4-6-15(14)19-16(21)12-7-9-13(10-8-12)20(23)24/h2-10H,1,11H2,(H,18,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9869 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -4.78746	SlogP: 2.7629	Reactive groups: 0

Topological Properties
Globularity: 0.0347153	Sterimol/B1: 2.097	Sterimol/B2: 2.18591	Sterimol/B3: 3.67911
Sterimol/B4: 9.99498	Sterimol/L: 16.7413

Surface and Volume Properties
Accessible surface: 574.537	Positive charged surface: 284.496	Negative charged surface: 290.04	Volume: 297
Hydrophobic surface: 369.506	Hydrophilic surface: 205.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.