MMsINC Database Search


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

MMsINC code: MMs02250640

Type: Neutral
Formula: C₁₂H₁₈N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)CCC(C)C)C

InChI:

InChI=1/C12H18N4O2/c1-7(2)5-6-8-13-9-10(14-8)15(3)12(18)16(4)11(9)17/h7H,5-6H2,1-4H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.172 kcal/mol

Physical Properties
Molecular Weight: 250.302 g/mol	logS: -2.53404	SlogP: 1.64007	Reactive groups: 0

Topological Properties
Globularity: 0.0399363	Sterimol/B1: 3.12937	Sterimol/B2: 3.18329	Sterimol/B3: 3.49174
Sterimol/B4: 5.96374	Sterimol/L: 15.0328

Surface and Volume Properties
Accessible surface: 489.65	Positive charged surface: 381.397	Negative charged surface: 108.253	Volume: 240.625
Hydrophobic surface: 328.265	Hydrophilic surface: 161.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.