MMsINC Database Search


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

MMsINC code: MMs00325487

Type: Neutral
Formula: C₁₁H₁₇N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)C)N(C)C)C

InChI:

InChI=1/C11H17N5O3/c1-6(17)5-16-7-8(12-10(16)14(2)3)15(4)11(19)13-9(7)18/h6,17H,5H2,1-4H3,(H,13,18,19)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6175 kcal/mol

Physical Properties
Molecular Weight: 267.289 g/mol	logS: -1.44814	SlogP: -0.1041	Reactive groups: 0

Topological Properties
Globularity: 0.145831	Sterimol/B1: 2.76637	Sterimol/B2: 3.38301	Sterimol/B3: 3.91252
Sterimol/B4: 7.4001	Sterimol/L: 12.3727

Surface and Volume Properties
Accessible surface: 475.419	Positive charged surface: 387.268	Negative charged surface: 88.1516	Volume: 244.5
Hydrophobic surface: 295.444	Hydrophilic surface: 179.975

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