MMsINC Database Search


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

MMsINC code: MMs00310854

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(CC)c1cc(ccc1O)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H15N3O2/c1-2-23-17-10-12(7-8-16(17)22)9-13(11-19)18-20-14-5-3-4-6-15(14)21-18/h3-10,22H,2H2,1H3,(H,20,21)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7367 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.28628	SlogP: 3.73138	Reactive groups: 0

Topological Properties
Globularity: 0.0254604	Sterimol/B1: 2.5392	Sterimol/B2: 2.84161	Sterimol/B3: 3.39891
Sterimol/B4: 7.64879	Sterimol/L: 17.3608

Surface and Volume Properties
Accessible surface: 570.107	Positive charged surface: 340.16	Negative charged surface: 229.946	Volume: 292.875
Hydrophobic surface: 401.643	Hydrophilic surface: 168.464

Pharmacophoric Properties
Hydrogen bond donors: 3	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.