MMsINC Database Search


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

MMsINC code: MMs03501861

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(N\N=C(\C)/c1ccncc1)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C18H19N5O/c1-4-23-13(3)20-16-11-15(5-6-17(16)23)18(24)22-21-12(2)14-7-9-19-10-8-14/h5-11H,4H2,1-3H3,(H,22,24)/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3121 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.21938	SlogP: 3.18002	Reactive groups: 0

Topological Properties
Globularity: 0.0256191	Sterimol/B1: 2.27379	Sterimol/B2: 2.84777	Sterimol/B3: 3.43355
Sterimol/B4: 7.06269	Sterimol/L: 16.3216

Surface and Volume Properties
Accessible surface: 584.461	Positive charged surface: 377.645	Negative charged surface: 206.816	Volume: 317.125
Hydrophobic surface: 458.94	Hydrophilic surface: 125.521

Pharmacophoric Properties
Hydrogen bond donors: 1	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.