MMsINC Database Search


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MMsINC code: MMs03589508

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

Oc1nc(nc2c1cccc2)CCC(OCc1ccccc1C#N)=O

InChI:

InChI=1/C19H15N3O3/c20-11-13-5-1-2-6-14(13)12-25-18(23)10-9-17-21-16-8-4-3-7-15(16)19(24)22-17/h1-8H,9-10,12H2,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8967 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -4.3595	SlogP: 3.14945	Reactive groups: 1

Topological Properties
Globularity: 0.0556107	Sterimol/B1: 2.46232	Sterimol/B2: 3.79197	Sterimol/B3: 4.95016
Sterimol/B4: 6.78389	Sterimol/L: 18.9768

Surface and Volume Properties
Accessible surface: 609.693	Positive charged surface: 341.225	Negative charged surface: 263.301	Volume: 313.375
Hydrophobic surface: 410.814	Hydrophilic surface: 198.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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.