MMsINC Database Search


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MMsINC code: MMs00844907

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C(Cc1nc2c(cc1)cccc2)C

InChI:

InChI=1/C12H11NO/c1-9(14)8-11-7-6-10-4-2-3-5-12(10)13-11/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5394 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.50008	SlogP: 2.36627	Reactive groups: 1

Topological Properties
Globularity: 0.0346387	Sterimol/B1: 2.55226	Sterimol/B2: 3.33743	Sterimol/B3: 3.44913
Sterimol/B4: 5.12073	Sterimol/L: 12.9324

Surface and Volume Properties
Accessible surface: 402.326	Positive charged surface: 233.36	Negative charged surface: 163.021	Volume: 189.25
Hydrophobic surface: 356.164	Hydrophilic surface: 46.162

Pharmacophoric Properties
Hydrogen bond donors: 0	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.