MMsINC Database Search


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

MMsINC code: MMs02683463

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1cc2nc(n(c2cc1)C)C

InChI:

InChI=1/C18H16N4/c1-12-21-17-9-14(7-8-18(17)22(12)2)19-10-13-11-20-16-6-4-3-5-15(13)16/h3-11,20H,1-2H3/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5046 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -3.90552	SlogP: 4.47282	Reactive groups: 0

Topological Properties
Globularity: 0.0246096	Sterimol/B1: 2.3691	Sterimol/B2: 3.02141	Sterimol/B3: 3.84933
Sterimol/B4: 6.23861	Sterimol/L: 17.1049

Surface and Volume Properties
Accessible surface: 557.306	Positive charged surface: 339.085	Negative charged surface: 212.567	Volume: 290.625
Hydrophobic surface: 465.799	Hydrophilic surface: 91.507

Pharmacophoric Properties
Hydrogen bond donors: 1	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.