MMsINC Database Search


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

MMsINC code: MMs00075729

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O(C)c1cc(Nc2ncnc3c2cccc3)ccc1

InChI:

InChI=1/C15H13N3O/c1-19-12-6-4-5-11(9-12)18-15-13-7-2-3-8-14(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)=74.087 kcal/mol

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

Topological Properties
Globularity: 0.025149	Sterimol/B1: 2.10844	Sterimol/B2: 3.24506	Sterimol/B3: 3.43771
Sterimol/B4: 5.88011	Sterimol/L: 14.9259

Surface and Volume Properties
Accessible surface: 477.408	Positive charged surface: 315.314	Negative charged surface: 156.97	Volume: 243.375
Hydrophobic surface: 389.733	Hydrophilic surface: 87.675

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.