MMsINC Database Search


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

MMsINC code: MMs03202329

Type: Neutral
Formula: C₁₄H₁₈N₄

SMILES:

[nH]1cncc1-c1ccc(N\C=N\C(C)(C)C)cc1

InChI:

InChI=1/C14H18N4/c1-14(2,3)18-10-16-12-6-4-11(5-7-12)13-8-15-9-17-13/h4-10H,1-3H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10488e+08 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -3.55905	SlogP: 3.3154	Reactive groups: 0

Topological Properties
Globularity: 0.0654238	Sterimol/B1: 2.22811	Sterimol/B2: 3.3509	Sterimol/B3: 4.78053
Sterimol/B4: 5.30204	Sterimol/L: 15.2057

Surface and Volume Properties
Accessible surface: 486.702	Positive charged surface: 348.079	Negative charged surface: 138.623	Volume: 254
Hydrophobic surface: 350.926	Hydrophilic surface: 135.776

Pharmacophoric Properties
Hydrogen bond donors: 3	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.