MMsINC Database Search


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MMsINC code: MMs00068000

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1c(cccc1O)\C=N\Cc1ccccc1

InChI:

InChI=1/C14H13NO2/c16-13-8-4-7-12(14(13)17)10-15-9-11-5-2-1-3-6-11/h1-8,10,16-17H,9H2/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7548 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.52976	SlogP: 2.9833	Reactive groups: 0

Topological Properties
Globularity: 0.0975117	Sterimol/B1: 2.40117	Sterimol/B2: 3.87796	Sterimol/B3: 4.4938
Sterimol/B4: 5.22352	Sterimol/L: 13.7401

Surface and Volume Properties
Accessible surface: 464.055	Positive charged surface: 287.678	Negative charged surface: 176.377	Volume: 226.75
Hydrophobic surface: 359.628	Hydrophilic surface: 104.427

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.