MMsINC Database Search


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MMsINC code: MMs00354473

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

O(C(=O)C)c1cc(ccc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H15N3O3/c1-12(23)25-18-10-13(7-8-17(18)24-2)9-14(11-20)19-21-15-5-3-4-6-16(15)22-19/h3-10H,1-2H3,(H,21,22)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.223 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -4.67454	SlogP: 3.56098	Reactive groups: 0

Topological Properties
Globularity: 0.0340977	Sterimol/B1: 2.20275	Sterimol/B2: 2.79517	Sterimol/B3: 4.74764
Sterimol/B4: 8.03631	Sterimol/L: 18.0099

Surface and Volume Properties
Accessible surface: 611.434	Positive charged surface: 360.277	Negative charged surface: 251.157	Volume: 312.875
Hydrophobic surface: 477.603	Hydrophilic surface: 133.831

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.