MMsINC Database Search


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

MMsINC code: MMs01987268

Type: Neutral
Formula: C₁₄H₁₈N₄O

SMILES:

O=C1N=C(Nc2ccc(cc2)CCCC)C(=NN1)C

InChI:

InChI=1/C14H18N4O/c1-3-4-5-11-6-8-12(9-7-11)15-13-10(2)17-18-14(19)16-13/h6-9H,3-5H2,1-2H3,(H2,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4389 kcal/mol

Physical Properties
Molecular Weight: 258.325 g/mol	logS: -4.62409	SlogP: 2.93867	Reactive groups: 0

Topological Properties
Globularity: 0.0453387	Sterimol/B1: 2.4155	Sterimol/B2: 3.73573	Sterimol/B3: 4.48962
Sterimol/B4: 5.27198	Sterimol/L: 16.3307

Surface and Volume Properties
Accessible surface: 519.609	Positive charged surface: 335.049	Negative charged surface: 184.56	Volume: 257.25
Hydrophobic surface: 357.585	Hydrophilic surface: 162.024

Pharmacophoric Properties
Hydrogen bond donors: 2	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.