MMsINC Database Search


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

MMsINC code: MMs01084203

Type: Tautomer
Formula: C₁₆H₁₅N₃

SMILES:

N(/NC(=N)c1ccccc1)=C\C=C\c1ccccc1

InChI:

InChI=1/C16H15N3/c17-16(15-11-5-2-6-12-15)19-18-13-7-10-14-8-3-1-4-9-14/h1-13H,(H2,17,19)/b10-7+,18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.848 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -4.24473	SlogP: 3.30077	Reactive groups: 0

Topological Properties
Globularity: 1.57112e-07	Sterimol/B1: 2.09981	Sterimol/B2: 2.09992	Sterimol/B3: 3.48985
Sterimol/B4: 4.53129	Sterimol/L: 18.7423

Surface and Volume Properties
Accessible surface: 534.275	Positive charged surface: 285.845	Negative charged surface: 248.43	Volume: 261.125
Hydrophobic surface: 444.731	Hydrophilic surface: 89.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs01084201
CHEMSTAR-ZINC03148527