MMsINC Database Search


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

MMsINC code: MMs00612493

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O(C)c1ccccc1Nc1ncnc2n(ncc12)-c1ccc(OC)cc1

InChI:

InChI=1/C19H17N5O2/c1-25-14-9-7-13(8-10-14)24-19-15(11-22-24)18(20-12-21-19)23-16-5-3-4-6-17(16)26-2/h3-12H,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.823 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -5.08517	SlogP: 3.5763	Reactive groups: 0

Topological Properties
Globularity: 0.00926939	Sterimol/B1: 2.71893	Sterimol/B2: 2.77905	Sterimol/B3: 4.07448
Sterimol/B4: 5.69479	Sterimol/L: 19.145

Surface and Volume Properties
Accessible surface: 610.694	Positive charged surface: 436.71	Negative charged surface: 168.3	Volume: 328.5
Hydrophobic surface: 523.501	Hydrophilic surface: 87.193

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.