MMsINC Database Search


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MMsINC code: MMs00295279

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O(CC)c1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C19H17N3O/c1-3-23-18-7-5-4-6-14(18)11-15(12-20)19-21-16-9-8-13(2)10-17(16)22-19/h4-11H,3H2,1-2H3,(H,21,22)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2372 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -5.12215	SlogP: 4.3342	Reactive groups: 0

Topological Properties
Globularity: 0.0264206	Sterimol/B1: 2.17191	Sterimol/B2: 2.53948	Sterimol/B3: 3.71711
Sterimol/B4: 9.2091	Sterimol/L: 16.4851

Surface and Volume Properties
Accessible surface: 587.859	Positive charged surface: 352.623	Negative charged surface: 235.236	Volume: 305.125
Hydrophobic surface: 472.969	Hydrophilic surface: 114.89

Pharmacophoric Properties
Hydrogen bond donors: 2	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.