MMsINC Database Search


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

MMsINC code: MMs01231544

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O=C(N\N=C\c1[nH]ccc1)c1ccc(N)cc1

InChI:

InChI=1/C12H12N4O/c13-10-5-3-9(4-6-10)12(17)16-15-8-11-2-1-7-14-11/h1-8,14H,13H2,(H,16,17)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1921 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -1.85517	SlogP: 1.3608	Reactive groups: 0

Topological Properties
Globularity: 2.23948e-07	Sterimol/B1: 2.0989	Sterimol/B2: 2.1011	Sterimol/B3: 3.34195
Sterimol/B4: 4.39753	Sterimol/L: 16.8117

Surface and Volume Properties
Accessible surface: 464.968	Positive charged surface: 273.309	Negative charged surface: 191.659	Volume: 219.625
Hydrophobic surface: 269.662	Hydrophilic surface: 195.306

Pharmacophoric Properties
Hydrogen bond donors: 3	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.