MMsINC Database Search


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

MMsINC code: MMs02083330

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

O=C1NN=C(C=C1)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C13H11N3O3/c1-8(17)9-3-2-4-10(7-9)14-13(19)11-5-6-12(18)16-15-11/h2-7H,1H3,(H,14,19)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9617 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -3.26451	SlogP: 0.8697	Reactive groups: 0

Topological Properties
Globularity: 0.0186133	Sterimol/B1: 2.3248	Sterimol/B2: 2.78674	Sterimol/B3: 2.86585
Sterimol/B4: 5.99426	Sterimol/L: 15.5075

Surface and Volume Properties
Accessible surface: 467.526	Positive charged surface: 250.311	Negative charged surface: 217.215	Volume: 230.75
Hydrophobic surface: 275.294	Hydrophilic surface: 192.232

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.