MMsINC Database Search


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

MMsINC code: MMs01229544

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H13N3O2/c1-20-11-6-4-5-10(9-11)14(19)18-15-16-12-7-2-3-8-13(12)17-15/h2-9H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1832 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -4.42669	SlogP: 2.8238	Reactive groups: 0

Topological Properties
Globularity: 0.00238209	Sterimol/B1: 2.3745	Sterimol/B2: 2.37462	Sterimol/B3: 2.95438
Sterimol/B4: 5.45102	Sterimol/L: 17.457

Surface and Volume Properties
Accessible surface: 506.81	Positive charged surface: 310.19	Negative charged surface: 196.62	Volume: 249.25
Hydrophobic surface: 399.254	Hydrophilic surface: 107.556

Pharmacophoric Properties
Hydrogen bond donors: 3	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.