MMsINC Database Search


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MMsINC code: MMs00006479

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

o1c2c3c(ccc2nc1C)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0881 kcal/mol

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

Topological Properties
Globularity: 0.00871974	Sterimol/B1: 2.09936	Sterimol/B2: 2.51198	Sterimol/B3: 3.6544
Sterimol/B4: 5.43365	Sterimol/L: 12.4112

Surface and Volume Properties
Accessible surface: 384.173	Positive charged surface: 209.571	Negative charged surface: 163.531	Volume: 181.125
Hydrophobic surface: 336.573	Hydrophilic surface: 47.6

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.