MMsINC Database Search


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

MMsINC code: MMs03260736

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

Oc1c2c(ccc1/C(=N/NC(=O)c1ccncc1)/C)cccc2

InChI:

InChI=1/C18H15N3O2/c1-12(20-21-18(23)14-8-10-19-11-9-14)15-7-6-13-4-2-3-5-16(13)17(15)22/h2-11,22H,1H3,(H,21,23)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.565 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.1021	SlogP: 3.0944	Reactive groups: 0

Topological Properties
Globularity: 0.100089	Sterimol/B1: 2.19437	Sterimol/B2: 3.39401	Sterimol/B3: 4.12415
Sterimol/B4: 8.82293	Sterimol/L: 15.0468

Surface and Volume Properties
Accessible surface: 548.277	Positive charged surface: 332.461	Negative charged surface: 206.465	Volume: 293
Hydrophobic surface: 441.487	Hydrophilic surface: 106.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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.