MMsINC Database Search


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

MMsINC code: MMs02516509

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O=C/1N\C(\N\C\1=C\c1c2c([nH]c1)cccc2)=N\N=C\c1ccccc1

InChI:

InChI=1/C19H15N5O/c25-18-17(10-14-12-20-16-9-5-4-8-15(14)16)22-19(23-18)24-21-11-13-6-2-1-3-7-13/h1-12,20H,(H2,22,23,24,25)/b17-10-,21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6603 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -4.87156	SlogP: 2.6183	Reactive groups: 0

Topological Properties
Globularity: 0.00968484	Sterimol/B1: 2.54988	Sterimol/B2: 2.56192	Sterimol/B3: 3.0101
Sterimol/B4: 9.22484	Sterimol/L: 17.3448

Surface and Volume Properties
Accessible surface: 595.353	Positive charged surface: 326.205	Negative charged surface: 263.604	Volume: 311.125
Hydrophobic surface: 413.815	Hydrophilic surface: 181.538

Pharmacophoric Properties
Hydrogen bond donors: 3	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.