MMsINC Database Search


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

MMsINC code: MMs02178656

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

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

InChI:

InChI=1/C17H15N3O/c1-12(21)18-14-9-6-13(7-10-14)8-11-17-19-15-4-2-3-5-16(15)20-17/h2-11H,1H3,(H,18,21)(H,19,20)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2893 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.09313	SlogP: 3.6917	Reactive groups: 0

Topological Properties
Globularity: 0.0589511	Sterimol/B1: 3.08844	Sterimol/B2: 3.69532	Sterimol/B3: 3.85601
Sterimol/B4: 7.54965	Sterimol/L: 14.4257

Surface and Volume Properties
Accessible surface: 512.238	Positive charged surface: 307.229	Negative charged surface: 205.008	Volume: 271.5
Hydrophobic surface: 431.966	Hydrophilic surface: 80.272

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.