MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02586580

Type: Neutral
Formula: C₁₄H₁₄FN₃O

SMILES:

Fc1ccc(cc1)CNC=1NC(=O)C=2CCCC=2N=1

InChI:

InChI=1/C14H14FN3O/c15-10-6-4-9(5-7-10)8-16-14-17-12-3-1-2-11(12)13(19)18-14/h4-7H,1-3,8H2,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.854628 kcal/mol

Physical Properties
Molecular Weight: 259.284 g/mol	logS: -2.99354	SlogP: 2.1055	Reactive groups: 0

Topological Properties
Globularity: 0.0627376	Sterimol/B1: 2.43049	Sterimol/B2: 3.64241	Sterimol/B3: 4.85638
Sterimol/B4: 5.00639	Sterimol/L: 15.7701

Surface and Volume Properties
Accessible surface: 491.529	Positive charged surface: 313.589	Negative charged surface: 177.94	Volume: 241.375
Hydrophobic surface: 380.859	Hydrophilic surface: 110.67

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.