MMsINC Database Search


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MMsINC code: MMs00750831

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(NC(=N)c1cccnc1)C(=O)C(CC)c1ccccc1

InChI:

InChI=1/C16H17N3O2/c1-2-14(12-7-4-3-5-8-12)16(20)21-19-15(17)13-9-6-10-18-11-13/h3-11,14H,2H2,1H3,(H2,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.962 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.54008	SlogP: 2.64857	Reactive groups: 0

Topological Properties
Globularity: 0.0519061	Sterimol/B1: 2.23521	Sterimol/B2: 2.88106	Sterimol/B3: 4.20335
Sterimol/B4: 7.0896	Sterimol/L: 16.4056

Surface and Volume Properties
Accessible surface: 533.431	Positive charged surface: 337.539	Negative charged surface: 195.891	Volume: 278.5
Hydrophobic surface: 422.982	Hydrophilic surface: 110.449

Pharmacophoric Properties
Hydrogen bond donors: 2	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.