MMsINC Database Search


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

MMsINC code: MMs03392668

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)\C=C/C

InChI:

InChI=1/C17H15N3O/c1-2-5-16(21)18-13-10-8-12(9-11-13)17-19-14-6-3-4-7-15(14)20-17/h2-11H,1H3,(H,18,21)(H,19,20)/b5-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7172 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -5.51896	SlogP: 3.7445	Reactive groups: 0

Topological Properties
Globularity: 0.0120331	Sterimol/B1: 2.40516	Sterimol/B2: 2.49738	Sterimol/B3: 3.36819
Sterimol/B4: 6.21368	Sterimol/L: 18.2607

Surface and Volume Properties
Accessible surface: 529.538	Positive charged surface: 308.912	Negative charged surface: 220.626	Volume: 274.125
Hydrophobic surface: 440.297	Hydrophilic surface: 89.241

Pharmacophoric Properties
Hydrogen bond donors: 3	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.