MMsINC Database Search


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

MMsINC code: MMs00593945

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H17N3O3/c1-12(10-14-11-19-17-5-3-2-4-16(14)17)20-18(22)13-6-8-15(9-7-13)21(23)24/h2-9,11-12,19H,10H2,1H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.443 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.76772	SlogP: 3.43707	Reactive groups: 0

Topological Properties
Globularity: 0.143833	Sterimol/B1: 2.09808	Sterimol/B2: 2.59574	Sterimol/B3: 4.36476
Sterimol/B4: 9.71055	Sterimol/L: 14.3899

Surface and Volume Properties
Accessible surface: 536.371	Positive charged surface: 274.707	Negative charged surface: 258.874	Volume: 304.5
Hydrophobic surface: 355.999	Hydrophilic surface: 180.372

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.