MMsINC Database Search


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

MMsINC code: MMs01744336

Type: Neutral
Formula: C₁₂H₁₆N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC=C(C)C)C

InChI:

InChI=1/C12H16N4O2/c1-8(2)5-6-16-7-13-10-9(16)11(17)15(4)12(18)14(10)3/h5,7H,6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.74102 kcal/mol

Physical Properties
Molecular Weight: 248.286 g/mol	logS: -1.84536	SlogP: 1.7575	Reactive groups: 0

Topological Properties
Globularity: 0.0925808	Sterimol/B1: 2.54847	Sterimol/B2: 4.03815	Sterimol/B3: 4.58316
Sterimol/B4: 5.3271	Sterimol/L: 13.2611

Surface and Volume Properties
Accessible surface: 467.701	Positive charged surface: 357.17	Negative charged surface: 110.531	Volume: 239.5
Hydrophobic surface: 361.105	Hydrophilic surface: 106.596

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.