MMsINC Database Search


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MMsINC code: MMs01685969

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

o1nc(cc1C)C(=O)Nc1ccccc1N1CCCC1

InChI:

InChI=1/C15H17N3O2/c1-11-10-13(17-20-11)15(19)16-12-6-2-3-7-14(12)18-8-4-5-9-18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.776 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.94732	SlogP: 2.83552	Reactive groups: 0

Topological Properties
Globularity: 0.0512506	Sterimol/B1: 3.33214	Sterimol/B2: 3.40286	Sterimol/B3: 3.79002
Sterimol/B4: 6.95502	Sterimol/L: 14.8903

Surface and Volume Properties
Accessible surface: 515.726	Positive charged surface: 327.383	Negative charged surface: 188.343	Volume: 263.75
Hydrophobic surface: 431.107	Hydrophilic surface: 84.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.