MMsINC Database Search


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

MMsINC code: MMs03160560

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

Oc1ccc(N=Nc2ccccc2)cc1\C=N\NC(=O)c1ccncc1

InChI:

InChI=1/C19H15N5O2/c25-18-7-6-17(23-22-16-4-2-1-3-5-16)12-15(18)13-21-24-19(26)14-8-10-20-11-9-14/h1-13,25H,(H,24,26)/b21-13+,23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.265 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -3.81086	SlogP: 3.9665	Reactive groups: 0

Topological Properties
Globularity: 0.000544681	Sterimol/B1: 2.11146	Sterimol/B2: 2.18973	Sterimol/B3: 3.30877
Sterimol/B4: 6.76045	Sterimol/L: 21.6153

Surface and Volume Properties
Accessible surface: 632.103	Positive charged surface: 383.196	Negative charged surface: 248.907	Volume: 325
Hydrophobic surface: 512.283	Hydrophilic surface: 119.82

Pharmacophoric Properties
Hydrogen bond donors: 2	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.