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MMsINC code: MMs03273968

Type: Tautomer
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(\C=C(/NCc1cccnc1)\C)c1ccccc1

InChI:

InChI=1/C16H16N2O/c1-13(18-12-14-6-5-9-17-11-14)10-16(19)15-7-3-2-4-8-15/h2-11,18H,12H2,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0442 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -2.54522	SlogP: 3.2243	Reactive groups: 1

Topological Properties
Globularity: 0.0379411	Sterimol/B1: 1.99686	Sterimol/B2: 3.18862	Sterimol/B3: 3.99563
Sterimol/B4: 7.02996	Sterimol/L: 16.5984

Surface and Volume Properties
Accessible surface: 510.532	Positive charged surface: 316.651	Negative charged surface: 193.881	Volume: 259.875
Hydrophobic surface: 453.522	Hydrophilic surface: 57.01

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:

MMs03273967
PUBCHEM-ZINC05454564