MMsINC Database Search


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MMsINC code: MMs01664675

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

Oc1ccc2c(cccc2)c1\C=N\C1CC1

InChI:

InChI=1/C14H13NO/c16-14-8-5-10-3-1-2-4-12(10)13(14)9-15-11-6-7-11/h1-5,8-9,11,16H,6-7H2/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4769 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.55407	SlogP: 3.1267	Reactive groups: 0

Topological Properties
Globularity: 0.0269578	Sterimol/B1: 2.69206	Sterimol/B2: 3.04784	Sterimol/B3: 3.37354
Sterimol/B4: 6.46707	Sterimol/L: 13.4692

Surface and Volume Properties
Accessible surface: 441.731	Positive charged surface: 264.968	Negative charged surface: 165.692	Volume: 218.75
Hydrophobic surface: 350.589	Hydrophilic surface: 91.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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.