MMsINC Database Search


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

MMsINC code: MMs03215868

Type: Neutral
Formula: C₁₄H₁₆N₄O₂

SMILES:

O=C1N2c3c(N(C2=NC(N1C)(C)C)C(=O)C)cccc3

InChI:

InChI=1/C14H16N4O2/c1-9(19)17-10-7-5-6-8-11(10)18-12(17)15-14(2,3)16(4)13(18)20/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6782 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -2.86577	SlogP: 2.017	Reactive groups: 0

Topological Properties
Globularity: 0.0742815	Sterimol/B1: 2.37082	Sterimol/B2: 3.54656	Sterimol/B3: 3.69083
Sterimol/B4: 8.10926	Sterimol/L: 12.4826

Surface and Volume Properties
Accessible surface: 466.884	Positive charged surface: 302.159	Negative charged surface: 164.726	Volume: 257.875
Hydrophobic surface: 362.089	Hydrophilic surface: 104.795

Pharmacophoric Properties
Hydrogen bond donors: 0	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.