MMsINC Database Search


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

MMsINC code: MMs00822174

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

Oc1ccccc1C(=O)N\N=C(\C)/c1ccncc1

InChI:

InChI=1/C14H13N3O2/c1-10(11-6-8-15-9-7-11)16-17-14(19)12-4-2-3-5-13(12)18/h2-9,18H,1H3,(H,17,19)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1629 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.22422	SlogP: 1.9412	Reactive groups: 0

Topological Properties
Globularity: 0.00457231	Sterimol/B1: 2.13426	Sterimol/B2: 2.23894	Sterimol/B3: 2.52236
Sterimol/B4: 6.30309	Sterimol/L: 15.9157

Surface and Volume Properties
Accessible surface: 483.299	Positive charged surface: 301.539	Negative charged surface: 181.76	Volume: 242.25
Hydrophobic surface: 373.479	Hydrophilic surface: 109.82

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.