MMsINC Database Search


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

MMsINC code: MMs01754148

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

[nH]1c2c(ncnc2N2CCCC2)c2c1cccc2

InChI:

InChI=1/C14H14N4/c1-2-6-11-10(5-1)12-13(17-11)14(16-9-15-12)18-7-3-4-8-18/h1-2,5-6,9,17H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5094 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -3.18417	SlogP: 2.7113	Reactive groups: 0

Topological Properties
Globularity: 0.035045	Sterimol/B1: 2.68481	Sterimol/B2: 3.44146	Sterimol/B3: 4.26388
Sterimol/B4: 5.39792	Sterimol/L: 14.1662

Surface and Volume Properties
Accessible surface: 454.835	Positive charged surface: 313.816	Negative charged surface: 135.176	Volume: 232.25
Hydrophobic surface: 357.576	Hydrophilic surface: 97.259

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.