MMsINC Database Search


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MMsINC code: MMs00337997

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

O(CC(OC)=O)c1ccc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H15N3O3/c1-24-18(23)12-25-15-8-6-13(7-9-15)10-14(11-20)19-21-16-4-2-3-5-17(16)22-19/h2-10H,12H2,1H3,(H,21,22)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6075 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -4.72919	SlogP: 3.17888	Reactive groups: 1

Topological Properties
Globularity: 0.0338769	Sterimol/B1: 2.86966	Sterimol/B2: 3.68683	Sterimol/B3: 4.8924
Sterimol/B4: 6.76759	Sterimol/L: 16.9576

Surface and Volume Properties
Accessible surface: 594.863	Positive charged surface: 366.519	Negative charged surface: 228.344	Volume: 314
Hydrophobic surface: 439.5	Hydrophilic surface: 155.363

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.