MMsINC Database Search


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

MMsINC code: MMs00092667

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

n12nc(cc1N=C(C=C2N)C)-c1ccc(cc1)C

InChI:

InChI=1/C14H14N4/c1-9-3-5-11(6-4-9)12-8-14-16-10(2)7-13(15)18(14)17-12/h3-8H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.633 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -3.82582	SlogP: 2.72162	Reactive groups: 0

Topological Properties
Globularity: 0.0061405	Sterimol/B1: 2.3766	Sterimol/B2: 2.51219	Sterimol/B3: 3.95543
Sterimol/B4: 4.76058	Sterimol/L: 15.5389

Surface and Volume Properties
Accessible surface: 480.099	Positive charged surface: 285.363	Negative charged surface: 194.736	Volume: 237.125
Hydrophobic surface: 383.694	Hydrophilic surface: 96.405

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.