MMsINC Database Search


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

MMsINC code: MMs02610544

Type: Neutral
Formula: C₂₁H₁₇N₅O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)-c2ncccc2)-c2ccncc2)cc1

InChI:

InChI=1/C21H17N5O/c1-27-17-7-5-16(6-8-17)24-20-14-19(18-4-2-3-11-23-18)25-21(26-20)15-9-12-22-13-10-15/h2-14H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6985 kcal/mol

Physical Properties
Molecular Weight: 355.401 g/mol	logS: -4.80306	SlogP: 4.3528	Reactive groups: 0

Topological Properties
Globularity: 0.0190513	Sterimol/B1: 2.5286	Sterimol/B2: 3.58623	Sterimol/B3: 5.21145
Sterimol/B4: 6.98382	Sterimol/L: 18.2232

Surface and Volume Properties
Accessible surface: 617.38	Positive charged surface: 422.666	Negative charged surface: 189.038	Volume: 344.375
Hydrophobic surface: 527.103	Hydrophilic surface: 90.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.