MMsINC Database Search


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

MMsINC code: MMs02651311

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C(\C)/c1ccc(cc1)C

InChI:

InChI=1/C16H17N3O/c1-12-8-10-14(11-9-12)13(2)18-19-16(20)17-15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,17,19,20)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1301 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -4.21541	SlogP: 3.54072	Reactive groups: 0

Topological Properties
Globularity: 0.0142071	Sterimol/B1: 2.44784	Sterimol/B2: 2.52766	Sterimol/B3: 2.85071
Sterimol/B4: 7.10589	Sterimol/L: 16.9324

Surface and Volume Properties
Accessible surface: 531.7	Positive charged surface: 301.363	Negative charged surface: 230.336	Volume: 271.75
Hydrophobic surface: 458.161	Hydrophilic surface: 73.539

Pharmacophoric Properties
Hydrogen bond donors: 2	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.