MMsINC Database Search


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MMsINC code: MMs00756559

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

Oc1ccccc1\C=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H13NO/c19-17-8-4-2-6-14(17)10-12-15-11-9-13-5-1-3-7-16(13)18-15/h1-12,19H/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9609 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.01167	SlogP: 4.1108	Reactive groups: 0

Topological Properties
Globularity: 0.00133083	Sterimol/B1: 2.15754	Sterimol/B2: 2.16355	Sterimol/B3: 3.62951
Sterimol/B4: 5.13989	Sterimol/L: 16.2511

Surface and Volume Properties
Accessible surface: 493.988	Positive charged surface: 256.241	Negative charged surface: 232.212	Volume: 249.625
Hydrophobic surface: 430.971	Hydrophilic surface: 63.017

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

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Ions/Tautomers related molecules

MMs00756560
CHEMBRIDGE-ZINC03882963