MMsINC Database Search


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MMsINC code: MMs01109493

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(N\N=C(\CC)/c1ccc(cc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19N3O/c1-3-17(14-10-8-13(2)9-11-14)21-22-19(23)16-12-20-18-7-5-4-6-15(16)18/h4-12,20H,3H2,1-2H3,(H,22,23)/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7361 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.8099	SlogP: 4.02042	Reactive groups: 0

Topological Properties
Globularity: 0.0126443	Sterimol/B1: 2.05863	Sterimol/B2: 2.56027	Sterimol/B3: 3.47293
Sterimol/B4: 7.56694	Sterimol/L: 18.6748

Surface and Volume Properties
Accessible surface: 589.921	Positive charged surface: 321.462	Negative charged surface: 262.397	Volume: 308.625
Hydrophobic surface: 471.54	Hydrophilic surface: 118.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.