MMsINC Database Search


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

MMsINC code: MMs01901178

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

o1c2c(nc1N\C(=N\C(=O)c1ccc(cc1)C(C)(C)C)\N)cccc2

InChI:

InChI=1/C19H20N4O2/c1-19(2,3)13-10-8-12(9-11-13)16(24)22-17(20)23-18-21-14-6-4-5-7-15(14)25-18/h4-11H,1-3H3,(H3,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6247 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -7.03549	SlogP: 3.6923	Reactive groups: 0

Topological Properties
Globularity: 0.0301499	Sterimol/B1: 2.36787	Sterimol/B2: 4.88034	Sterimol/B3: 5.36459
Sterimol/B4: 6.8197	Sterimol/L: 15.8726

Surface and Volume Properties
Accessible surface: 586.706	Positive charged surface: 363.606	Negative charged surface: 223.1	Volume: 327.5
Hydrophobic surface: 371.868	Hydrophilic surface: 214.838

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.