MMsINC Database Search


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

MMsINC code: MMs02992791

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

Oc1c2ncccc2c(cc1)\C=N\NC(=O)c1ccccc1

InChI:

InChI=1/C17H13N3O2/c21-15-9-8-13(14-7-4-10-18-16(14)15)11-19-20-17(22)12-5-2-1-3-6-12/h1-11,21H,(H,20,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.139 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -3.76474	SlogP: 2.7043	Reactive groups: 0

Topological Properties
Globularity: 0.00130136	Sterimol/B1: 2.15289	Sterimol/B2: 2.29106	Sterimol/B3: 4.46975
Sterimol/B4: 5.40675	Sterimol/L: 17.1597

Surface and Volume Properties
Accessible surface: 526.34	Positive charged surface: 310.12	Negative charged surface: 210.387	Volume: 275.375
Hydrophobic surface: 395.494	Hydrophilic surface: 130.846

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.