MMsINC Database Search


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MMsINC code: MMs00522764

Type: Neutral
Formula: C₁₃H₁₄FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1n(ncc1)CC

InChI:

InChI=1/C13H14FN3O/c1-2-17-12(7-8-16-17)13(18)15-9-10-3-5-11(14)6-4-10/h3-8H,2,9H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3694 kcal/mol

Physical Properties
Molecular Weight: 247.273 g/mol	logS: -2.40407	SlogP: 2.5049	Reactive groups: 0

Topological Properties
Globularity: 0.0817152	Sterimol/B1: 2.37496	Sterimol/B2: 3.13343	Sterimol/B3: 4.22545
Sterimol/B4: 6.61398	Sterimol/L: 14.4976

Surface and Volume Properties
Accessible surface: 485.572	Positive charged surface: 303.381	Negative charged surface: 182.191	Volume: 234.75
Hydrophobic surface: 404.865	Hydrophilic surface: 80.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.