MMsINC Database Search


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MMsINC code: MMs00245151

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O=C(Nc1ccc(nc1)NC(=O)CCC)C1CC1

InChI:

InChI=1/C13H17N3O2/c1-2-3-12(17)16-11-7-6-10(8-14-11)15-13(18)9-4-5-9/h6-9H,2-5H2,1H3,(H,15,18)(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0508 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -1.87539	SlogP: 2.1687	Reactive groups: 0

Topological Properties
Globularity: 0.0175788	Sterimol/B1: 2.90049	Sterimol/B2: 3.1877	Sterimol/B3: 3.38863
Sterimol/B4: 4.3673	Sterimol/L: 18.1118

Surface and Volume Properties
Accessible surface: 502.286	Positive charged surface: 356.124	Negative charged surface: 146.162	Volume: 246.75
Hydrophobic surface: 341.768	Hydrophilic surface: 160.518

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.