MMsINC Database Search


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

MMsINC code: MMs00613248

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1cc(ccc1)\C=N\N=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H15N3/c1-3-9-17(10-4-1)19(18-11-5-2-6-12-18)22-21-15-16-8-7-13-20-14-16/h1-15H/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.907 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -4.30146	SlogP: 3.9531	Reactive groups: 0

Topological Properties
Globularity: 0.0228012	Sterimol/B1: 2.55129	Sterimol/B2: 2.83662	Sterimol/B3: 2.88232
Sterimol/B4: 9.09524	Sterimol/L: 16.058

Surface and Volume Properties
Accessible surface: 538.093	Positive charged surface: 331.021	Negative charged surface: 207.072	Volume: 294.25
Hydrophobic surface: 491.035	Hydrophilic surface: 47.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.