MMsINC Database Search


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

MMsINC code: MMs00070249

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O(C)c1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C15H13N3O/c1-19-12-8-6-11(7-9-12)18-15-13-4-2-3-5-14(13)16-10-17-15/h2-10H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4312 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -4.11638	SlogP: 3.382	Reactive groups: 0

Topological Properties
Globularity: 0.0179725	Sterimol/B1: 2.53838	Sterimol/B2: 3.0326	Sterimol/B3: 3.9509
Sterimol/B4: 5.13188	Sterimol/L: 16.3641

Surface and Volume Properties
Accessible surface: 478.971	Positive charged surface: 314.027	Negative charged surface: 158.982	Volume: 245.5
Hydrophobic surface: 392.668	Hydrophilic surface: 86.303

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.