MMsINC Database Search


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

MMsINC code: MMs03202298

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

O=C(Nc1nc2c3c(nccc3)ccc2n1C)C

InChI:

InChI=1/C13H12N4O/c1-8(18)15-13-16-12-9-4-3-7-14-10(9)5-6-11(12)17(13)2/h3-7H,1-2H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6476 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -3.09832	SlogP: 2.4391	Reactive groups: 0

Topological Properties
Globularity: 0.0103913	Sterimol/B1: 2.37457	Sterimol/B2: 2.50386	Sterimol/B3: 2.98395
Sterimol/B4: 6.69331	Sterimol/L: 13.8979

Surface and Volume Properties
Accessible surface: 449.927	Positive charged surface: 303.434	Negative charged surface: 141.183	Volume: 227.875
Hydrophobic surface: 357.792	Hydrophilic surface: 92.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.