MMsINC Database Search


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MMsINC code: MMs03394007

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

O=C(\C=C/c1nc2c(cc1)cccc2)C

InChI:

InChI=1/C13H11NO/c1-10(15)6-8-12-9-7-11-4-2-3-5-13(11)14-12/h2-9H,1H3/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8754 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -2.94443	SlogP: 2.837	Reactive groups: 1

Topological Properties
Globularity: 0.0240382	Sterimol/B1: 2.56537	Sterimol/B2: 2.77148	Sterimol/B3: 3.04282
Sterimol/B4: 6.42838	Sterimol/L: 12.4119

Surface and Volume Properties
Accessible surface: 405.814	Positive charged surface: 222.696	Negative charged surface: 177.711	Volume: 201.875
Hydrophobic surface: 370.183	Hydrophilic surface: 35.631

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.