MMsINC Database Search


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MMsINC code: MMs03955486

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(CC)c1cc(ccc1O)\C=C(/C#N)\c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C19H17N3O2/c1-3-24-18-10-13(5-7-17(18)23)9-14(11-20)19-21-15-6-4-12(2)8-16(15)22-19/h4-10,23H,3H2,1-2H3,(H,21,22)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4494 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.7602	SlogP: 4.0398	Reactive groups: 0

Topological Properties
Globularity: 0.0217825	Sterimol/B1: 2.53677	Sterimol/B2: 2.78892	Sterimol/B3: 3.52165
Sterimol/B4: 7.68733	Sterimol/L: 18.2479

Surface and Volume Properties
Accessible surface: 598.421	Positive charged surface: 366.848	Negative charged surface: 231.573	Volume: 310.75
Hydrophobic surface: 431.392	Hydrophilic surface: 167.029

Pharmacophoric Properties
Hydrogen bond donors: 3	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.