MMsINC Database Search


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

MMsINC code: MMs00505370

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

[nH]1nc(N)c2c3c(CCC3)c(nc12)-c1ccccc1

InChI:

InChI=1/C15H14N4/c16-14-12-10-7-4-8-11(10)13(17-15(12)19-18-14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.122 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -5.12141	SlogP: 2.69574	Reactive groups: 0

Topological Properties
Globularity: 0.0513799	Sterimol/B1: 2.84799	Sterimol/B2: 3.25395	Sterimol/B3: 4.97045
Sterimol/B4: 5.51651	Sterimol/L: 14.2265

Surface and Volume Properties
Accessible surface: 461.839	Positive charged surface: 299.61	Negative charged surface: 152.828	Volume: 242.75
Hydrophobic surface: 320.967	Hydrophilic surface: 140.872

Pharmacophoric Properties
Hydrogen bond donors: 4	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.