MMsINC Database Search


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

MMsINC code: MMs00075104

Type: Neutral
Formula: C₁₄H₁₁N₃O₂S

SMILES:

s1ccnc1NC(=O)\C(=C/c1ccc(OC)cc1)\C#N

InChI:

InChI=1/C14H11N3O2S/c1-19-12-4-2-10(3-5-12)8-11(9-15)13(18)17-14-16-6-7-20-14/h2-8H,1H3,(H,16,17,18)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3379 kcal/mol

Physical Properties
Molecular Weight: 285.327 g/mol	logS: -3.7694	SlogP: 2.69738	Reactive groups: 0

Topological Properties
Globularity: 0.0711004	Sterimol/B1: 2.55924	Sterimol/B2: 2.92716	Sterimol/B3: 3.8577
Sterimol/B4: 8.71202	Sterimol/L: 13.3613

Surface and Volume Properties
Accessible surface: 506.161	Positive charged surface: 311.137	Negative charged surface: 195.024	Volume: 257.125
Hydrophobic surface: 365.86	Hydrophilic surface: 140.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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.