MMsINC Database Search


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

MMsINC code: MMs02890881

Type: Neutral
Formula: C₁₂H₁₈N₄O₄

SMILES:

O=C1NC(=O)CN(C1)C(C(N1CC(=O)NC(=O)C1)C)C

InChI:

InChI=1/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/t7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9132 kcal/mol

Physical Properties
Molecular Weight: 282.3 g/mol	logS: -1.45818	SlogP: -2.3198	Reactive groups: 0

Topological Properties
Globularity: 0.133761	Sterimol/B1: 2.12518	Sterimol/B2: 3.10323	Sterimol/B3: 5.27236
Sterimol/B4: 5.27477	Sterimol/L: 13.4895

Surface and Volume Properties
Accessible surface: 460.294	Positive charged surface: 278.102	Negative charged surface: 182.192	Volume: 248.625
Hydrophobic surface: 171.911	Hydrophilic surface: 288.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.