MMsINC Database Search


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MMsINC code: MMs03203382

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(\C=C\c1ccc(N(C)C)cc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H17N3O/c1-21(2)14-10-7-13(8-11-14)9-12-17(22)18-19-15-5-3-4-6-16(15)20-18/h3-12H,1-2H3,(H,19,20)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0909 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.14244	SlogP: 3.525	Reactive groups: 1

Topological Properties
Globularity: 0.00341036	Sterimol/B1: 2.37719	Sterimol/B2: 2.51328	Sterimol/B3: 4.53965
Sterimol/B4: 4.71193	Sterimol/L: 18.8098

Surface and Volume Properties
Accessible surface: 566.194	Positive charged surface: 355.486	Negative charged surface: 210.708	Volume: 292.625
Hydrophobic surface: 486.099	Hydrophilic surface: 80.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.