MMsINC Database Search


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

MMsINC code: MMs02243907

Type: Neutral
Formula: C₁₄H₁₈N₄

SMILES:

[nH]1nc(cc1-c1[nH]nc(c1)C=C(C)C)C=C(C)C

InChI:

InChI=1/C14H18N4/c1-9(2)5-11-7-13(17-15-11)14-8-12(16-18-14)6-10(3)4/h5-8H,1-4H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8458 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -3.18796	SlogP: 3.6462	Reactive groups: 0

Topological Properties
Globularity: 0.00891724	Sterimol/B1: 2.12131	Sterimol/B2: 2.24255	Sterimol/B3: 2.86533
Sterimol/B4: 4.88813	Sterimol/L: 17.7625

Surface and Volume Properties
Accessible surface: 508.998	Positive charged surface: 323.343	Negative charged surface: 185.655	Volume: 256
Hydrophobic surface: 416.695	Hydrophilic surface: 92.303

Pharmacophoric Properties
Hydrogen bond donors: 4	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.