MMsINC Database Search


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

MMsINC code: MMs03252677

Type: Neutral
Formula: C₁₉H₁₉N₃

SMILES:

n1nn(c2c1cccc2)\C(=C\CC\C=C\c1ccccc1)\C

InChI:

InChI=1/C19H19N3/c1-16(22-19-15-9-8-14-18(19)20-21-22)10-4-2-5-11-17-12-6-3-7-13-17/h3,5-15H,2,4H2,1H3/b11-5+,16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5348 kcal/mol

Physical Properties
Molecular Weight: 289.382 g/mol	logS: -4.60731	SlogP: 4.7857	Reactive groups: 0

Topological Properties
Globularity: 0.101892	Sterimol/B1: 2.80818	Sterimol/B2: 3.12326	Sterimol/B3: 4.73085
Sterimol/B4: 8.17127	Sterimol/L: 15.2078

Surface and Volume Properties
Accessible surface: 577.2	Positive charged surface: 312.995	Negative charged surface: 264.205	Volume: 305
Hydrophobic surface: 506.83	Hydrophilic surface: 70.37

Pharmacophoric Properties
Hydrogen bond donors: 0	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.