MMsINC Database Search


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MMsINC code: MMs01928591

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

o1nc(nc1CC(C)C)C1=Cc2cc(ccc2NC1=O)C

InChI:

InChI=1/C16H17N3O2/c1-9(2)6-14-18-15(19-21-14)12-8-11-7-10(3)4-5-13(11)17-16(12)20/h4-5,7-9H,6H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2753 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -4.80429	SlogP: 3.06919	Reactive groups: 0

Topological Properties
Globularity: 0.0270274	Sterimol/B1: 2.48014	Sterimol/B2: 3.10172	Sterimol/B3: 3.45284
Sterimol/B4: 5.60975	Sterimol/L: 17.2616

Surface and Volume Properties
Accessible surface: 528.398	Positive charged surface: 329.935	Negative charged surface: 198.464	Volume: 273
Hydrophobic surface: 388.298	Hydrophilic surface: 140.1

Pharmacophoric Properties
Hydrogen bond donors: 1	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.