MMsINC Database Search


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

MMsINC code: MMs01955136

Type: Neutral
Formula: C₁₉H₁₅N₇O

SMILES:

O(C)c1cc2[nH]cc(c2cc1)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C19H15N7O/c1-27-12-6-7-13-11(9-20-16(13)8-12)10-21-25-19-23-18-17(24-26-19)14-4-2-3-5-15(14)22-18/h2-10,20H,1H3,(H2,22,23,25,26)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.553 kcal/mol

Physical Properties
Molecular Weight: 357.377 g/mol	logS: -5.71449	SlogP: 3.442	Reactive groups: 0

Topological Properties
Globularity: 0.00163708	Sterimol/B1: 2.37374	Sterimol/B2: 2.37554	Sterimol/B3: 2.37665
Sterimol/B4: 9.49678	Sterimol/L: 18.3758

Surface and Volume Properties
Accessible surface: 620.191	Positive charged surface: 381.374	Negative charged surface: 227.165	Volume: 328.625
Hydrophobic surface: 419.356	Hydrophilic surface: 200.835

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.