MMsINC Database Search


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MMsINC code: MMs03086925

Type: Tautomer
Formula: C₁₇H₁₂N₂O

SMILES:

O=C(\C=C/c1nc2c(cc1)cccc2)c1cccnc1

InChI:

InChI=1/C17H12N2O/c20-17(14-5-3-11-18-12-14)10-9-15-8-7-13-4-1-2-6-16(13)19-15/h1-12H/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.224 kcal/mol

Physical Properties
Molecular Weight: 260.296 g/mol	logS: -3.44683	SlogP: 3.5259	Reactive groups: 1

Topological Properties
Globularity: 0.0265409	Sterimol/B1: 2.58176	Sterimol/B2: 2.98418	Sterimol/B3: 3.33769
Sterimol/B4: 7.48868	Sterimol/L: 14.2464

Surface and Volume Properties
Accessible surface: 468.15	Positive charged surface: 276.479	Negative charged surface: 187.674	Volume: 256
Hydrophobic surface: 420.93	Hydrophilic surface: 47.22

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs03086924
PUBCHEM-ZINC04007715