MMsINC Database Search


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MMsINC code: MMs01048392

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

o1nc(c2cc(ccc12)C)CNC(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C17H16N4O3/c1-10-6-7-15-12(8-10)14(21-24-15)9-19-17(23)20-13-5-3-2-4-11(13)16(18)22/h2-8H,9H2,1H3,(H2,18,22)(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1185 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -4.56808	SlogP: 2.82322	Reactive groups: 0

Topological Properties
Globularity: 0.0673633	Sterimol/B1: 2.39801	Sterimol/B2: 2.98082	Sterimol/B3: 5.32697
Sterimol/B4: 6.61904	Sterimol/L: 16.6748

Surface and Volume Properties
Accessible surface: 573.655	Positive charged surface: 327.933	Negative charged surface: 241.225	Volume: 298
Hydrophobic surface: 394.154	Hydrophilic surface: 179.501

Pharmacophoric Properties
Hydrogen bond donors: 3	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.