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MMsINC code: MMs01898767

Type: Tautomer
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(\C=C/Nc1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H14N2O/c1-12-5-7-13(8-6-12)14(18)9-11-17-15-4-2-3-10-16-15/h2-11H,1H3,(H,16,17)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0648 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.0802	SlogP: 3.19852	Reactive groups: 1

Topological Properties
Globularity: 0.00412474	Sterimol/B1: 2.38096	Sterimol/B2: 2.52112	Sterimol/B3: 3.57463
Sterimol/B4: 3.89285	Sterimol/L: 17.1174

Surface and Volume Properties
Accessible surface: 490.336	Positive charged surface: 277.223	Negative charged surface: 213.113	Volume: 242.25
Hydrophobic surface: 427.291	Hydrophilic surface: 63.045

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:

MMs01898766
IBS-ZINC04820231