MMsINC Database Search


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MMsINC code: MMs03347325

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

Oc1cc2c(cc1C(=O)N\N=C(/C)\c1ccccc1O)cccc2

InChI:

InChI=1/C19H16N2O3/c1-12(15-8-4-5-9-17(15)22)20-21-19(24)16-10-13-6-2-3-7-14(13)11-18(16)23/h2-11,22-23H,1H3,(H,21,24)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.978 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.99829	SlogP: 3.405	Reactive groups: 0

Topological Properties
Globularity: 0.0550536	Sterimol/B1: 3.23468	Sterimol/B2: 3.51266	Sterimol/B3: 4.23063
Sterimol/B4: 7.45456	Sterimol/L: 14.573

Surface and Volume Properties
Accessible surface: 559.513	Positive charged surface: 315.623	Negative charged surface: 234.016	Volume: 303.25
Hydrophobic surface: 426.277	Hydrophilic surface: 133.236

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.