MMsINC Database Search


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

MMsINC code: MMs03077041

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O(C)c1cc(cc(OC)c1)CNc1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C17H19N5O2/c1-23-12-5-10(6-13(8-12)24-2)9-20-11-3-4-15-14(7-11)16(18)22-17(19)21-15/h3-8,20H,9H2,1-2H3,(H4,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2329 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.1543	SlogP: 2.6899	Reactive groups: 0

Topological Properties
Globularity: 0.0764727	Sterimol/B1: 2.4926	Sterimol/B2: 4.34967	Sterimol/B3: 4.964
Sterimol/B4: 7.10327	Sterimol/L: 17.965

Surface and Volume Properties
Accessible surface: 595.662	Positive charged surface: 440.391	Negative charged surface: 150.353	Volume: 309.125
Hydrophobic surface: 371.923	Hydrophilic surface: 223.739

Pharmacophoric Properties
Hydrogen bond donors: 3	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.