MMsINC Database Search


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

MMsINC code: MMs00298408

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

OC(CNc1c2ncccc2c([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C17H15N3O3/c21-16(12-5-2-1-3-6-12)11-19-14-8-9-15(20(22)23)13-7-4-10-18-17(13)14/h1-10,16,19,21H,11H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.6 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.12547	SlogP: 3.384	Reactive groups: 0

Topological Properties
Globularity: 0.0530265	Sterimol/B1: 3.54747	Sterimol/B2: 3.74931	Sterimol/B3: 4.54618
Sterimol/B4: 5.83774	Sterimol/L: 16.1402

Surface and Volume Properties
Accessible surface: 542.526	Positive charged surface: 290.5	Negative charged surface: 246.615	Volume: 284.5
Hydrophobic surface: 400.119	Hydrophilic surface: 142.407

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