MMsINC Database Search


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MMsINC code: MMs00499246

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O1CCN(CC1)c1ncccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C16H17N3O2/c20-16(18-13-5-2-1-3-6-13)14-7-4-8-17-15(14)19-9-11-21-12-10-19/h1-8H,9-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.198 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.62688	SlogP: 2.1705	Reactive groups: 0

Topological Properties
Globularity: 0.0881835	Sterimol/B1: 3.30212	Sterimol/B2: 3.57566	Sterimol/B3: 3.58229
Sterimol/B4: 7.51047	Sterimol/L: 12.979

Surface and Volume Properties
Accessible surface: 520.849	Positive charged surface: 374.57	Negative charged surface: 146.28	Volume: 273.875
Hydrophobic surface: 468.294	Hydrophilic surface: 52.555

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.