MMsINC Database Search


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MMsINC code: MMs00711636

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O=C(NC1CCCCC1)C(=O)Nc1ncccc1

InChI:

InChI=1/C13H17N3O2/c17-12(15-10-6-2-1-3-7-10)13(18)16-11-8-4-5-9-14-11/h4-5,8-10H,1-3,6-7H2,(H,15,17)(H,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.331 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -2.2838	SlogP: 1.469	Reactive groups: 0

Topological Properties
Globularity: 0.0358992	Sterimol/B1: 2.95588	Sterimol/B2: 2.98179	Sterimol/B3: 3.49928
Sterimol/B4: 4.56518	Sterimol/L: 16.5279

Surface and Volume Properties
Accessible surface: 483.531	Positive charged surface: 346.203	Negative charged surface: 137.328	Volume: 240.25
Hydrophobic surface: 379.937	Hydrophilic surface: 103.594

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.