MMsINC Database Search


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

MMsINC code: MMs00434367

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

Oc1cc(ccc1O)\C=N\Nc1cc(nc2c1cccc2)C

InChI:

InChI=1/C17H15N3O2/c1-11-8-15(13-4-2-3-5-14(13)19-11)20-18-10-12-6-7-16(21)17(22)9-12/h2-10,21-22H,1H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3833 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.18494	SlogP: 3.40042	Reactive groups: 0

Topological Properties
Globularity: 0.0043614	Sterimol/B1: 1.969	Sterimol/B2: 2.13358	Sterimol/B3: 2.51091
Sterimol/B4: 8.61746	Sterimol/L: 16.7631

Surface and Volume Properties
Accessible surface: 550.44	Positive charged surface: 328.628	Negative charged surface: 216.22	Volume: 281.875
Hydrophobic surface: 402.911	Hydrophilic surface: 147.529

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.