MMsINC Database Search


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MMsINC code: MMs00271558

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

o1nc(nc1CCC(=O)N(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C14H17N3O2/c1-10-4-6-11(7-5-10)14-15-12(19-16-14)8-9-13(18)17(2)3/h4-7H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0927 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.64118	SlogP: 2.06579	Reactive groups: 0

Topological Properties
Globularity: 0.0460312	Sterimol/B1: 2.69217	Sterimol/B2: 3.41741	Sterimol/B3: 3.68179
Sterimol/B4: 5.1094	Sterimol/L: 17.6918

Surface and Volume Properties
Accessible surface: 527.249	Positive charged surface: 363.253	Negative charged surface: 163.996	Volume: 255.5
Hydrophobic surface: 446.72	Hydrophilic surface: 80.529

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.