MMsINC Database Search


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

MMsINC code: MMs02815696

Type: Neutral
Formula: C₁₁H₁₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)N(C)C)CC

InChI:

InChI=1/C11H17N5O2/c1-6-16-8-7(9(17)15(5)11(16)18)14(4)10(12-8)13(2)3/h6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8385 kcal/mol

Physical Properties
Molecular Weight: 251.29 g/mol	logS: -1.54469	SlogP: 0.8772	Reactive groups: 0

Topological Properties
Globularity: 0.106068	Sterimol/B1: 2.55819	Sterimol/B2: 2.80903	Sterimol/B3: 4.16084
Sterimol/B4: 8.0743	Sterimol/L: 12.2784

Surface and Volume Properties
Accessible surface: 464.961	Positive charged surface: 396.254	Negative charged surface: 68.7069	Volume: 239.625
Hydrophobic surface: 367.634	Hydrophilic surface: 97.327

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.