MMsINC Database Search


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MMsINC code: MMs00140434

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.915 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.31562	SlogP: 2.1705	Reactive groups: 0

Topological Properties
Globularity: 0.0940866	Sterimol/B1: 2.56097	Sterimol/B2: 3.34111	Sterimol/B3: 3.98184
Sterimol/B4: 8.36687	Sterimol/L: 13.1063

Surface and Volume Properties
Accessible surface: 512.63	Positive charged surface: 366.719	Negative charged surface: 145.91	Volume: 274.625
Hydrophobic surface: 441.591	Hydrophilic surface: 71.039

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.