MMsINC Database Search


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

MMsINC code: MMs00081150

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O(C)c1ccc(cc1)\C=N\NC(=O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3487 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.33039	SlogP: 1.8541	Reactive groups: 0

Topological Properties
Globularity: 0.00234807	Sterimol/B1: 2.37436	Sterimol/B2: 2.37476	Sterimol/B3: 2.59293
Sterimol/B4: 5.71289	Sterimol/L: 18.2277

Surface and Volume Properties
Accessible surface: 509.618	Positive charged surface: 345.266	Negative charged surface: 164.352	Volume: 249.125
Hydrophobic surface: 406.56	Hydrophilic surface: 103.058

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.