MMsINC Database Search


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

MMsINC code: MMs00034212

Type: Neutral
Formula: C₁₁H₁₈N₄O₃

SMILES:

O=C1NCC(=O)N2C1CN(CC2)C(=O)NC(C)C

InChI:

InChI=1/C11H18N4O3/c1-7(2)13-11(18)14-3-4-15-8(6-14)10(17)12-5-9(15)16/h7-8H,3-6H2,1-2H3,(H,12,17)(H,13,18)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2338 kcal/mol

Physical Properties
Molecular Weight: 254.29 g/mol	logS: -0.68959	SlogP: -1.253	Reactive groups: 0

Topological Properties
Globularity: 0.105473	Sterimol/B1: 2.0863	Sterimol/B2: 3.98141	Sterimol/B3: 4.70245
Sterimol/B4: 5.18643	Sterimol/L: 13.6397

Surface and Volume Properties
Accessible surface: 462.222	Positive charged surface: 341.606	Negative charged surface: 120.617	Volume: 233.875
Hydrophobic surface: 266.728	Hydrophilic surface: 195.494

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.