MMsINC Database Search


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MMsINC code: MMs02802821

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C)c1ccc(N(C(=O)C)c2n3c(nc2C)C=CC=C3)cc1

InChI:

InChI=1/C17H17N3O2/c1-12-17(19-11-5-4-6-16(19)18-12)20(13(2)21)14-7-9-15(22-3)10-8-14/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.119 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.21807	SlogP: 3.38222	Reactive groups: 0

Topological Properties
Globularity: 0.168468	Sterimol/B1: 2.13638	Sterimol/B2: 2.46856	Sterimol/B3: 6.24168
Sterimol/B4: 6.73617	Sterimol/L: 15.0149

Surface and Volume Properties
Accessible surface: 522.44	Positive charged surface: 321.736	Negative charged surface: 200.703	Volume: 288.375
Hydrophobic surface: 464.57	Hydrophilic surface: 57.87

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.