MMsINC Database Search


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MMsINC code: MMs01836750

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

o1nc(nc1CCCC(=O)N(C)C)-c1ccccc1

InChI:

InChI=1/C14H17N3O2/c1-17(2)13(18)10-6-9-12-15-14(16-19-12)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6663 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.36903	SlogP: 2.14747	Reactive groups: 0

Topological Properties
Globularity: 0.0471923	Sterimol/B1: 2.48462	Sterimol/B2: 2.4967	Sterimol/B3: 4.25913
Sterimol/B4: 5.26732	Sterimol/L: 17.5554

Surface and Volume Properties
Accessible surface: 527.282	Positive charged surface: 366.136	Negative charged surface: 161.146	Volume: 256.625
Hydrophobic surface: 448.176	Hydrophilic surface: 79.106

Pharmacophoric Properties
Hydrogen bond donors: 0	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.