MMsINC Database Search


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

MMsINC code: MMs00587812

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O(C(=O)c1cnc2c(cccc2)c1Nc1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C18H15N3O4/c1-2-25-18(22)15-11-19-16-9-4-3-8-14(16)17(15)20-12-6-5-7-13(10-12)21(23)24/h3-11H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.063 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -5.09291	SlogP: 4.0633	Reactive groups: 0

Topological Properties
Globularity: 0.126925	Sterimol/B1: 3.70585	Sterimol/B2: 4.35822	Sterimol/B3: 6.95869
Sterimol/B4: 7.06021	Sterimol/L: 13.7642

Surface and Volume Properties
Accessible surface: 570.57	Positive charged surface: 327.178	Negative charged surface: 240.426	Volume: 306
Hydrophobic surface: 407.912	Hydrophilic surface: 162.658

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:

Ions/Tautomers related molecules: no related molecules available.