MMsINC Database Search


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MMsINC code: MMs00006477

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

o1c2c(nc1C)c1c(cc2)cccc1

InChI:

InChI=1/C12H9NO/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8142 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -3.88506	SlogP: 3.28942	Reactive groups: 0

Topological Properties
Globularity: 0.00865102	Sterimol/B1: 2.09868	Sterimol/B2: 2.51196	Sterimol/B3: 3.64516
Sterimol/B4: 5.44144	Sterimol/L: 12.439

Surface and Volume Properties
Accessible surface: 382.868	Positive charged surface: 210.626	Negative charged surface: 161.171	Volume: 181.125
Hydrophobic surface: 337.092	Hydrophilic surface: 45.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.