MMsINC Database Search


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MMsINC code: MMs01051224

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1N(Cc2c1cccc2)C(C(=O)Nc1nc(ccc1)C)C

InChI:

InChI=1/C17H17N3O2/c1-11-6-5-9-15(18-11)19-16(21)12(2)20-10-13-7-3-4-8-14(13)17(20)22/h3-9,12H,10H2,1-2H3,(H,18,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1954 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.23757	SlogP: 2.63942	Reactive groups: 0

Topological Properties
Globularity: 0.0696349	Sterimol/B1: 2.00111	Sterimol/B2: 3.62893	Sterimol/B3: 3.70793
Sterimol/B4: 7.90682	Sterimol/L: 16.0815

Surface and Volume Properties
Accessible surface: 551.21	Positive charged surface: 341.891	Negative charged surface: 209.318	Volume: 288.25
Hydrophobic surface: 459.099	Hydrophilic surface: 92.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.