MMsINC Database Search


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MMsINC code: MMs00797544

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(Nc1nc(ccc1)C)c1ccc(NC(=O)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2066 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.1326	SlogP: 2.99082	Reactive groups: 0

Topological Properties
Globularity: 0.0102902	Sterimol/B1: 2.55453	Sterimol/B2: 3.22556	Sterimol/B3: 3.37381
Sterimol/B4: 5.61872	Sterimol/L: 18.3703

Surface and Volume Properties
Accessible surface: 556.672	Positive charged surface: 349.577	Negative charged surface: 207.095	Volume: 277.375
Hydrophobic surface: 439.352	Hydrophilic surface: 117.32

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.