MMsINC Database Search


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

MMsINC code: MMs02410251

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c2c(ccc1)c(N=Nc1ccc(NC)cc1)ccc2

InChI:

InChI=1/C16H14N4/c1-17-12-7-9-13(10-8-12)19-20-16-6-2-5-15-14(16)4-3-11-18-15/h2-11,17H,1H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7102 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -3.66268	SlogP: 4.6919	Reactive groups: 0

Topological Properties
Globularity: 0.00280478	Sterimol/B1: 2.37357	Sterimol/B2: 2.37681	Sterimol/B3: 3.74702
Sterimol/B4: 6.2922	Sterimol/L: 15.8719

Surface and Volume Properties
Accessible surface: 517.435	Positive charged surface: 329.804	Negative charged surface: 181.661	Volume: 265.125
Hydrophobic surface: 472.057	Hydrophilic surface: 45.378

Pharmacophoric Properties
Hydrogen bond donors: 1	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.