MMsINC Database Search


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

MMsINC code: MMs00623243

Type: Neutral
Formula: C₁₇H₁₈N₄O₄

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H18N4O4/c1-25-15-6-5-13(12-14(15)21(23)24)17(22)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.955 kcal/mol

Physical Properties
Molecular Weight: 342.355 g/mol	logS: -3.18934	SlogP: 1.9608	Reactive groups: 0

Topological Properties
Globularity: 0.0966228	Sterimol/B1: 2.85376	Sterimol/B2: 2.88467	Sterimol/B3: 6.06907
Sterimol/B4: 6.90591	Sterimol/L: 16.8751

Surface and Volume Properties
Accessible surface: 578.29	Positive charged surface: 386.931	Negative charged surface: 191.359	Volume: 311.125
Hydrophobic surface: 443.726	Hydrophilic surface: 134.564

Pharmacophoric Properties
Hydrogen bond donors: 0	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.