MMsINC Database Search


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

MMsINC code: MMs00109444

Type: Neutral
Formula: C₁₂H₁₇N₅O₂

SMILES:

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

InChI:

InChI=1/C12H17N5O2/c1-6-7-17-8-9(13-11(17)14(2)3)15(4)12(19)16(5)10(8)18/h6H,1,7H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9886 kcal/mol

Physical Properties
Molecular Weight: 263.301 g/mol	logS: -1.71371	SlogP: 1.0433	Reactive groups: 0

Topological Properties
Globularity: 0.112803	Sterimol/B1: 2.08394	Sterimol/B2: 2.70686	Sterimol/B3: 4.31584
Sterimol/B4: 7.9167	Sterimol/L: 12.1681

Surface and Volume Properties
Accessible surface: 480.724	Positive charged surface: 397.191	Negative charged surface: 83.5334	Volume: 252.375
Hydrophobic surface: 356.168	Hydrophilic surface: 124.556

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.