MMsINC Database Search


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

MMsINC code: MMs01647261

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C1NCCN(C1)C(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C14H13N3O2/c18-13-9-17(8-7-15-13)14(19)12-6-5-10-3-1-2-4-11(10)16-12/h1-6H,7-9H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.157 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.48789	SlogP: 0.8068	Reactive groups: 0

Topological Properties
Globularity: 0.0395853	Sterimol/B1: 2.76772	Sterimol/B2: 3.20461	Sterimol/B3: 3.77497
Sterimol/B4: 5.61482	Sterimol/L: 14.0227

Surface and Volume Properties
Accessible surface: 450.773	Positive charged surface: 283.856	Negative charged surface: 162.088	Volume: 237.375
Hydrophobic surface: 327.506	Hydrophilic surface: 123.267

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