MMsINC Database Search


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

MMsINC code: MMs02289557

Type: Neutral
Formula: C₁₁H₁₇N₅O₂

SMILES:

OC(=O)CNC(N)Cc1ccc(NC(N)=N)cc1

InChI:

InChI=1/C11H17N5O2/c12-9(15-6-10(17)18)5-7-1-3-8(4-2-7)16-11(13)14/h1-4,9,15H,5-6,12H2,(H,17,18)(H4,13,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1632 kcal/mol

Physical Properties
Molecular Weight: 251.29 g/mol	logS: -1.10484	SlogP: -0.50656	Reactive groups: 0

Topological Properties
Globularity: 0.0457384	Sterimol/B1: 2.78151	Sterimol/B2: 3.01444	Sterimol/B3: 3.36047
Sterimol/B4: 4.53754	Sterimol/L: 17.1908

Surface and Volume Properties
Accessible surface: 490.683	Positive charged surface: 334.341	Negative charged surface: 156.342	Volume: 237.875
Hydrophobic surface: 190.527	Hydrophilic surface: 300.156

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02289558
NCID-ZINC01649599