MMsINC Database Search


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

MMsINC code: MMs00567633

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccnc1N1CCCCC1

InChI:

InChI=1/C17H18N4O3/c22-17(19-13-6-8-14(9-7-13)21(23)24)15-5-4-10-18-16(15)20-11-2-1-3-12-20/h4-10H,1-3,11-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.801 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -3.87978	SlogP: 3.2324	Reactive groups: 0

Topological Properties
Globularity: 0.0713701	Sterimol/B1: 2.56183	Sterimol/B2: 3.23977	Sterimol/B3: 4.04199
Sterimol/B4: 9.21342	Sterimol/L: 15.1816

Surface and Volume Properties
Accessible surface: 559.551	Positive charged surface: 347.247	Negative charged surface: 212.304	Volume: 302.5
Hydrophobic surface: 441.43	Hydrophilic surface: 118.121

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.