MMsINC Database Search


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

MMsINC code: MMs02200322

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O=C(NN\C(=C/C)\c1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H15N3O3/c1-2-14(12-8-4-3-5-9-12)17-18-16(20)13-10-6-7-11-15(13)19(21)22/h2-11,17H,1H3,(H,18,20)/b14-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.081 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -4.36516	SlogP: 2.8902	Reactive groups: 0

Topological Properties
Globularity: 0.0423028	Sterimol/B1: 2.53423	Sterimol/B2: 3.16816	Sterimol/B3: 3.57272
Sterimol/B4: 7.05011	Sterimol/L: 16.4543

Surface and Volume Properties
Accessible surface: 526.97	Positive charged surface: 250.369	Negative charged surface: 276.602	Volume: 275.875
Hydrophobic surface: 405.791	Hydrophilic surface: 121.179

Pharmacophoric Properties
Hydrogen bond donors: 2	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.