MMsINC Database Search


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MMsINC code: MMs00337996

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(CC)c1c(cccc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8393 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.69861	SlogP: 4.03438	Reactive groups: 0

Topological Properties
Globularity: 0.0388066	Sterimol/B1: 1.97086	Sterimol/B2: 2.93173	Sterimol/B3: 3.86951
Sterimol/B4: 8.71832	Sterimol/L: 17.7098

Surface and Volume Properties
Accessible surface: 588.811	Positive charged surface: 375.379	Negative charged surface: 213.432	Volume: 314.375
Hydrophobic surface: 466.189	Hydrophilic surface: 122.622

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.