MMsINC Database Search


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

MMsINC code: MMs00132407

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

O(C(=O)c1cc(NC(=O)c2nccnc2)ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5896 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -1.37324	SlogP: 1.5155	Reactive groups: 0

Topological Properties
Globularity: 0.0177984	Sterimol/B1: 2.20276	Sterimol/B2: 2.49733	Sterimol/B3: 2.97169
Sterimol/B4: 6.91995	Sterimol/L: 16.4006

Surface and Volume Properties
Accessible surface: 482.806	Positive charged surface: 348.017	Negative charged surface: 134.789	Volume: 236.125
Hydrophobic surface: 366.509	Hydrophilic surface: 116.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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.