MMsINC Database Search


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

MMsINC code: MMs03368212

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(NCc1ccccc1)\C(=C\c1ccncc1)\C#N

InChI:

InChI=1/C16H13N3O/c17-11-15(10-13-6-8-18-9-7-13)16(20)19-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6512 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -2.93355	SlogP: 2.57138	Reactive groups: 0

Topological Properties
Globularity: 0.0754049	Sterimol/B1: 3.33237	Sterimol/B2: 3.7386	Sterimol/B3: 4.25808
Sterimol/B4: 5.78108	Sterimol/L: 15.7954

Surface and Volume Properties
Accessible surface: 513.704	Positive charged surface: 317.519	Negative charged surface: 196.185	Volume: 261.75
Hydrophobic surface: 398.916	Hydrophilic surface: 114.788

Pharmacophoric Properties
Hydrogen bond donors: 1	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.