MMsINC Database Search


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

MMsINC code: MMs00095079

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C\c1ccncc1

InChI:

InChI=1/C13H11N3O2/c17-12-3-1-11(2-4-12)13(18)16-15-9-10-5-7-14-8-6-10/h1-9,17H,(H,16,18)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5579 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -1.91806	SlogP: 1.5511	Reactive groups: 0

Topological Properties
Globularity: 0.00130159	Sterimol/B1: 2.13539	Sterimol/B2: 2.20051	Sterimol/B3: 2.53063
Sterimol/B4: 5.22293	Sterimol/L: 16.4409

Surface and Volume Properties
Accessible surface: 470.958	Positive charged surface: 298.905	Negative charged surface: 172.054	Volume: 228
Hydrophobic surface: 330.14	Hydrophilic surface: 140.818

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.