MMsINC Database Search


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

MMsINC code: MMs00732605

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

o1c2cc([N+](=O)[O-])ccc2nc1-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H16N2O3/c1-17(2,3)12-6-4-11(5-7-12)16-18-14-9-8-13(19(20)21)10-15(14)22-16/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.26 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -7.51036	SlogP: 4.7005	Reactive groups: 0

Topological Properties
Globularity: 0.0265212	Sterimol/B1: 2.37502	Sterimol/B2: 3.62203	Sterimol/B3: 4.67298
Sterimol/B4: 4.87421	Sterimol/L: 17.4971

Surface and Volume Properties
Accessible surface: 532.204	Positive charged surface: 278.765	Negative charged surface: 253.439	Volume: 279.375
Hydrophobic surface: 358.824	Hydrophilic surface: 173.38

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.