MMsINC Database Search


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MMsINC code: MMs03395889

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

Oc1cc(O)ccc1/C(=N/NC(=O)c1ccccc1)/C

InChI:

InChI=1/C15H14N2O3/c1-10(13-8-7-12(18)9-14(13)19)16-17-15(20)11-5-3-2-4-6-11/h2-9,18-19H,1H3,(H,17,20)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3217 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.12041	SlogP: 2.2518	Reactive groups: 0

Topological Properties
Globularity: 0.0801396	Sterimol/B1: 2.34755	Sterimol/B2: 2.97404	Sterimol/B3: 4.38861
Sterimol/B4: 8.25407	Sterimol/L: 13.0168

Surface and Volume Properties
Accessible surface: 503.893	Positive charged surface: 287.138	Negative charged surface: 216.755	Volume: 256
Hydrophobic surface: 354.398	Hydrophilic surface: 149.495

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.