MMsINC Database Search


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MMsINC code: MMs00337871

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O1c2c(CC1C)cc(cc2)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H15N3O/c1-12-8-14-9-13(6-7-18(14)23-12)10-15(11-20)19-21-16-4-2-3-5-17(16)22-19/h2-7,9-10,12H,8H2,1H3,(H,21,22)/b15-10-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1738 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -4.8321	SlogP: 3.95045	Reactive groups: 0

Topological Properties
Globularity: 0.0570122	Sterimol/B1: 2.89734	Sterimol/B2: 4.10076	Sterimol/B3: 4.13947
Sterimol/B4: 8.15752	Sterimol/L: 14.7247

Surface and Volume Properties
Accessible surface: 540.841	Positive charged surface: 326.115	Negative charged surface: 214.726	Volume: 293.25
Hydrophobic surface: 407.905	Hydrophilic surface: 132.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.