MMsINC Database Search


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

MMsINC code: MMs02494529

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

n1ccccc1/C(=N/N=C(/C)\c1ncccc1)/C

InChI:

InChI=1/C14H14N4/c1-11(13-7-3-5-9-15-13)17-18-12(2)14-8-4-6-10-16-14/h3-10H,1-2H3/b17-11+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1412 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -1.89478	SlogP: 2.7098	Reactive groups: 0

Topological Properties
Globularity: 0.00674119	Sterimol/B1: 2.05108	Sterimol/B2: 2.09795	Sterimol/B3: 2.51208
Sterimol/B4: 6.43104	Sterimol/L: 16.273

Surface and Volume Properties
Accessible surface: 487.591	Positive charged surface: 324.381	Negative charged surface: 163.21	Volume: 246.125
Hydrophobic surface: 439.947	Hydrophilic surface: 47.644

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.