MMsINC Database Search


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

MMsINC code: MMs02507551

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O=C1N(N=C(C1)c1[nH]ccc1)c1ccccc1

InChI:

InChI=1/C13H11N3O/c17-13-9-12(11-7-4-8-14-11)15-16(13)10-5-2-1-3-6-10/h1-8,14H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5056 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -2.41382	SlogP: 2.1557	Reactive groups: 0

Topological Properties
Globularity: 0.00477051	Sterimol/B1: 2.38119	Sterimol/B2: 2.3819	Sterimol/B3: 3.43513
Sterimol/B4: 5.4415	Sterimol/L: 14.7545

Surface and Volume Properties
Accessible surface: 440.779	Positive charged surface: 234.274	Negative charged surface: 206.505	Volume: 218.375
Hydrophobic surface: 332.825	Hydrophilic surface: 107.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.