MMsINC Database Search


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MMsINC code: MMs03120519

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(\C=C\c1ccc(cc1)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H14N2O/c1-12-6-8-13(9-7-12)10-11-16(20)17-18-14-4-2-3-5-15(14)19-17/h2-11H,1H3,(H,18,19)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2157 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.68895	SlogP: 3.76742	Reactive groups: 1

Topological Properties
Globularity: 0.00227239	Sterimol/B1: 2.10372	Sterimol/B2: 2.51221	Sterimol/B3: 2.88889
Sterimol/B4: 6.03234	Sterimol/L: 17.6573

Surface and Volume Properties
Accessible surface: 524.903	Positive charged surface: 280.453	Negative charged surface: 244.451	Volume: 262.875
Hydrophobic surface: 446.129	Hydrophilic surface: 78.774

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.