MMsINC Database Search


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MMsINC code: MMs00019680

Type: Neutral
Formula: C₁₃H₉NO

SMILES:

Oc1nc2c(c3c1cccc3)cccc2

InChI:

InChI=1/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9211 kcal/mol

Physical Properties
Molecular Weight: 195.221 g/mol	logS: -3.80061	SlogP: 3.0936	Reactive groups: 0

Topological Properties
Globularity: 0.00381611	Sterimol/B1: 2.12568	Sterimol/B2: 2.23397	Sterimol/B3: 2.45474
Sterimol/B4: 6.71488	Sterimol/L: 12.0725

Surface and Volume Properties
Accessible surface: 383.37	Positive charged surface: 193.132	Negative charged surface: 173.63	Volume: 189.5
Hydrophobic surface: 303.655	Hydrophilic surface: 79.715

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: no related molecules available.