MMsINC Database Search


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

MMsINC code: MMs00552019

Type: Neutral
Formula: C₂₂H₁₉N₅O₂

SMILES:

O(C)c1cc(OC)ccc1\C=N\Nc1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C22H19N5O2/c1-28-17-8-7-16(20(13-17)29-2)14-24-27-22-18-5-3-4-6-19(18)25-21(26-22)15-9-11-23-12-10-15/h3-14H,1-2H3,(H,25,26,27)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.949 kcal/mol

Physical Properties
Molecular Weight: 385.427 g/mol	logS: -5.59599	SlogP: 4.155	Reactive groups: 0

Topological Properties
Globularity: 0.00361493	Sterimol/B1: 2.37483	Sterimol/B2: 2.37563	Sterimol/B3: 6.22996
Sterimol/B4: 7.06339	Sterimol/L: 18.2201

Surface and Volume Properties
Accessible surface: 648.051	Positive charged surface: 446.747	Negative charged surface: 188.513	Volume: 370.625
Hydrophobic surface: 547.862	Hydrophilic surface: 100.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.