MMsINC Database Search


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MMsINC code: MMs02799320

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O=C(Nc1ncc(NC(=O)C(C)C)cc1)C1CC1

InChI:

InChI=1/C13H17N3O2/c1-8(2)12(17)15-10-5-6-11(14-7-10)16-13(18)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,15,17)(H,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5484 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -1.56194	SlogP: 2.0246	Reactive groups: 0

Topological Properties
Globularity: 0.0333793	Sterimol/B1: 2.20875	Sterimol/B2: 2.82605	Sterimol/B3: 4.2862
Sterimol/B4: 4.75754	Sterimol/L: 16.8137

Surface and Volume Properties
Accessible surface: 502.758	Positive charged surface: 344.994	Negative charged surface: 157.764	Volume: 246.625
Hydrophobic surface: 332.249	Hydrophilic surface: 170.509

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.