MMsINC Database Search


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

MMsINC code: MMs03491911

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

[nH]1c2c(nc1\C=C(/NN=C(C)C)\c1ccccc1)cccc2

InChI:

InChI=1/C18H18N4/c1-13(2)21-22-17(14-8-4-3-5-9-14)12-18-19-15-10-6-7-11-16(15)20-18/h3-12,22H,1-2H3,(H,19,20)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6702 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -4.08736	SlogP: 4.0464	Reactive groups: 0

Topological Properties
Globularity: 0.0402298	Sterimol/B1: 3.02932	Sterimol/B2: 3.5326	Sterimol/B3: 5.54929
Sterimol/B4: 5.72817	Sterimol/L: 15.6011

Surface and Volume Properties
Accessible surface: 554.563	Positive charged surface: 346.566	Negative charged surface: 207.997	Volume: 295.75
Hydrophobic surface: 506.248	Hydrophilic surface: 48.315

Pharmacophoric Properties
Hydrogen bond donors: 3	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.