MMsINC Database Search


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MMsINC code: MMs01861627

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1c(ccc(OC)c1OC)-c1c(C)c(nc(N)c1C#N)C

InChI:

InChI=1/C17H19N3O3/c1-9-10(2)20-17(19)12(8-18)14(9)11-6-7-13(21-3)16(23-5)15(11)22-4/h6-7H,1-5H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.584 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.56119	SlogP: 2.84512	Reactive groups: 0

Topological Properties
Globularity: 0.264747	Sterimol/B1: 2.03509	Sterimol/B2: 4.11178	Sterimol/B3: 4.99675
Sterimol/B4: 7.66662	Sterimol/L: 14.3225

Surface and Volume Properties
Accessible surface: 547.318	Positive charged surface: 413.849	Negative charged surface: 133.194	Volume: 305.125
Hydrophobic surface: 396.147	Hydrophilic surface: 151.171

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.