MMsINC Database Search


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

MMsINC code: MMs01717710

Type: Neutral
Formula: C₁₁H₁₄N₄O

SMILES:

O=C(NCCC)Cn1nnc2c1cccc2

InChI:

InChI=1/C11H14N4O/c1-2-7-12-11(16)8-15-10-6-4-3-5-9(10)13-14-15/h3-6H,2,7-8H2,1H3,(H,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4209 kcal/mol

Physical Properties
Molecular Weight: 218.26 g/mol	logS: -1.75222	SlogP: 1.2239	Reactive groups: 0

Topological Properties
Globularity: 0.0614652	Sterimol/B1: 2.32999	Sterimol/B2: 3.49744	Sterimol/B3: 3.97168
Sterimol/B4: 5.05077	Sterimol/L: 15.058

Surface and Volume Properties
Accessible surface: 452.692	Positive charged surface: 276.816	Negative charged surface: 175.876	Volume: 214.75
Hydrophobic surface: 326.897	Hydrophilic surface: 125.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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.