MMsINC Database Search


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MMsINC code: MMs00020827

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C(N)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2465 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -3.57635	SlogP: 1.86757	Reactive groups: 0

Topological Properties
Globularity: 0.0735963	Sterimol/B1: 2.90073	Sterimol/B2: 3.09925	Sterimol/B3: 3.31659
Sterimol/B4: 6.94765	Sterimol/L: 11.162

Surface and Volume Properties
Accessible surface: 385.209	Positive charged surface: 221.314	Negative charged surface: 155.054	Volume: 186.375
Hydrophobic surface: 285.255	Hydrophilic surface: 99.954

Pharmacophoric Properties
Hydrogen bond donors: 1	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.