MMsINC Database Search


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

MMsINC code: MMs02001364

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O(Cc1ccccc1)c1ccc(Nc2ncnc3[nH]cnc23)cc1

InChI:

InChI=1/C18H15N5O/c1-2-4-13(5-3-1)10-24-15-8-6-14(7-9-15)23-18-16-17(20-11-19-16)21-12-22-18/h1-9,11-12H,10H2,(H2,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1161 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -5.2218	SlogP: 3.9419	Reactive groups: 0

Topological Properties
Globularity: 0.0281134	Sterimol/B1: 3.2407	Sterimol/B2: 3.5972	Sterimol/B3: 4.15281
Sterimol/B4: 4.51056	Sterimol/L: 19.417

Surface and Volume Properties
Accessible surface: 582.953	Positive charged surface: 388.505	Negative charged surface: 194.448	Volume: 299
Hydrophobic surface: 447.365	Hydrophilic surface: 135.588

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.