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MMsINC code: MMs02536491

Type: Tautomer
Formula: C₁₄H₁₂N₂O

SMILES:

O=C(\C=C/Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C14H12N2O/c17-13(12-6-2-1-3-7-12)9-11-16-14-8-4-5-10-15-14/h1-11H,(H,15,16)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4203 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -2.60628	SlogP: 2.8901	Reactive groups: 1

Topological Properties
Globularity: 0.00195333	Sterimol/B1: 2.22805	Sterimol/B2: 2.32635	Sterimol/B3: 3.60391
Sterimol/B4: 3.81623	Sterimol/L: 16.2087

Surface and Volume Properties
Accessible surface: 452.25	Positive charged surface: 249.519	Negative charged surface: 202.731	Volume: 223.375
Hydrophobic surface: 392.777	Hydrophilic surface: 59.473

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02536490
NIH-ZINC05061126