MMsINC Database Search


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MMsINC code: MMs03945816

Type: Neutral
Formula: C₁₁H₁₁FN₃O+

SMILES:

Fc1ccc(cc1)-c1[nH]c[n+](c1)CC(=O)N

InChI:

InChI=1/C11H10FN3O/c12-9-3-1-8(2-4-9)10-5-15(7-14-10)6-11(13)16/h1-5,7H,6H2,(H2,13,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9572 kcal/mol

Physical Properties
Molecular Weight: 220.227 g/mol	logS: -2.82744	SlogP: 0.86	Reactive groups: 0

Topological Properties
Globularity: 0.0374687	Sterimol/B1: 2.95296	Sterimol/B2: 2.98191	Sterimol/B3: 3.2289
Sterimol/B4: 5.20075	Sterimol/L: 14.2284

Surface and Volume Properties
Accessible surface: 423.38	Positive charged surface: 278.676	Negative charged surface: 144.704	Volume: 200.5
Hydrophobic surface: 250.247	Hydrophilic surface: 173.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.