MMsINC Database Search


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

MMsINC code: MMs02792222

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=C(NN)c1ccccc1-c1cc(N=C=O)ccc1

InChI:

InChI=1/C14H11N3O2/c15-17-14(19)13-7-2-1-6-12(13)10-4-3-5-11(8-10)16-9-18/h1-8H,15H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.802 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -3.97362	SlogP: 1.9244	Reactive groups: 1

Topological Properties
Globularity: 0.0809429	Sterimol/B1: 2.54048	Sterimol/B2: 3.21897	Sterimol/B3: 3.49622
Sterimol/B4: 8.3421	Sterimol/L: 13.7029

Surface and Volume Properties
Accessible surface: 464.184	Positive charged surface: 263.007	Negative charged surface: 198.391	Volume: 233.875
Hydrophobic surface: 263.923	Hydrophilic surface: 200.261

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.