MMsINC Database Search


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MMsINC code: MMs00586696

Type: Neutral
Formula: C₁₆H₁₇FN₄O

SMILES:

Fc1ccc(cc1)C(=O)Nc1ncnc(N2CCCCC2)c1

InChI:

InChI=1/C16H17FN4O/c17-13-6-4-12(5-7-13)16(22)20-14-10-15(19-11-18-14)21-8-2-1-3-9-21/h4-7,10-11H,1-3,8-9H2,(H,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7159 kcal/mol

Physical Properties
Molecular Weight: 300.337 g/mol	logS: -3.85679	SlogP: 2.8583	Reactive groups: 0

Topological Properties
Globularity: 0.0180292	Sterimol/B1: 2.79523	Sterimol/B2: 3.34145	Sterimol/B3: 4.35759
Sterimol/B4: 5.27916	Sterimol/L: 17.3562

Surface and Volume Properties
Accessible surface: 533.537	Positive charged surface: 360.505	Negative charged surface: 173.032	Volume: 280.875
Hydrophobic surface: 426.515	Hydrophilic surface: 107.022

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.