MMsINC Database Search


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

MMsINC code: MMs03358293

Type: Neutral
Formula: C₁₃H₁₃N₃O₂

SMILES:

OC(=O)C(Nc1ncnc(c1)-c1ccccc1)C

InChI:

InChI=1/C13H13N3O2/c1-9(13(17)18)16-12-7-11(14-8-15-12)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,18)(H,14,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4576 kcal/mol

Physical Properties
Molecular Weight: 243.266 g/mol	logS: -3.11369	SlogP: 2.0286	Reactive groups: 0

Topological Properties
Globularity: 0.0462097	Sterimol/B1: 2.08659	Sterimol/B2: 3.67792	Sterimol/B3: 4.14272
Sterimol/B4: 6.72673	Sterimol/L: 13.9996

Surface and Volume Properties
Accessible surface: 459.35	Positive charged surface: 276.91	Negative charged surface: 177.308	Volume: 233.25
Hydrophobic surface: 260.394	Hydrophilic surface: 198.956

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03358294
PUBCHEM-ZINC05720654