MMsINC Database Search


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

MMsINC code: MMs00427672

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

o1nc(nc1C(NC(=O)C)C)-c1ccccc1

InChI:

InChI=1/C12H13N3O2/c1-8(13-9(2)16)12-14-11(15-17-12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9165 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -3.66443	SlogP: 2.0292	Reactive groups: 0

Topological Properties
Globularity: 0.0749685	Sterimol/B1: 2.29277	Sterimol/B2: 2.36789	Sterimol/B3: 4.77734
Sterimol/B4: 5.24527	Sterimol/L: 15.4374

Surface and Volume Properties
Accessible surface: 465.266	Positive charged surface: 266.415	Negative charged surface: 198.85	Volume: 220.125
Hydrophobic surface: 347.744	Hydrophilic surface: 117.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.