MMsINC Database Search


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

MMsINC code: MMs01945788

Type: Neutral
Formula: C₁₇H₂₀N₆O₂

SMILES:

O(C)c1cc(Nc2ncnc3n(ncc23)C)ccc1NC(=O)C(C)C

InChI:

InChI=1/C17H20N6O2/c1-10(2)17(24)22-13-6-5-11(7-14(13)25-4)21-15-12-8-20-23(3)16(12)19-9-18-15/h5-10H,1-4H3,(H,22,24)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9588 kcal/mol

Physical Properties
Molecular Weight: 340.387 g/mol	logS: -3.82392	SlogP: 3.0692	Reactive groups: 0

Topological Properties
Globularity: 0.0334332	Sterimol/B1: 2.09561	Sterimol/B2: 3.47848	Sterimol/B3: 4.85759
Sterimol/B4: 7.3611	Sterimol/L: 18.6533

Surface and Volume Properties
Accessible surface: 612.108	Positive charged surface: 478.929	Negative charged surface: 127.477	Volume: 323.875
Hydrophobic surface: 452.048	Hydrophilic surface: 160.06

Pharmacophoric Properties
Hydrogen bond donors: 2	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.