MMsINC Database Search


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MMsINC code: MMs00107682

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

Oc1c(cccc1O)\C=N\c1ccc(cc1O)C

InChI:

InChI=1/C14H13NO3/c1-9-5-6-11(13(17)7-9)15-8-10-3-2-4-12(16)14(10)18/h2-8,16-18H,1H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8414 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.69769	SlogP: 2.86242	Reactive groups: 0

Topological Properties
Globularity: 0.0425783	Sterimol/B1: 2.86927	Sterimol/B2: 3.35612	Sterimol/B3: 3.67643
Sterimol/B4: 4.35937	Sterimol/L: 15.1281

Surface and Volume Properties
Accessible surface: 476.084	Positive charged surface: 305.959	Negative charged surface: 170.126	Volume: 231.5
Hydrophobic surface: 336.153	Hydrophilic surface: 139.931

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.