MMsINC Database Search


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MMsINC code: MMs00544045

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O(C(C)C)c1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H17N3O/c1-13(2)23-18-10-6-3-7-14(18)11-15(12-20)19-21-16-8-4-5-9-17(16)22-19/h3-11,13H,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)=88.8912 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.97544	SlogP: 4.41428	Reactive groups: 0

Topological Properties
Globularity: 0.0397765	Sterimol/B1: 2.13112	Sterimol/B2: 2.42077	Sterimol/B3: 4.18055
Sterimol/B4: 8.57799	Sterimol/L: 16.0411

Surface and Volume Properties
Accessible surface: 575.969	Positive charged surface: 336.741	Negative charged surface: 239.228	Volume: 303.375
Hydrophobic surface: 446.761	Hydrophilic surface: 129.208

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.