MMsINC Database Search


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MMsINC code: MMs00120364

Type: Neutral
Formula: C₁₁H₁₁FN₄O

SMILES:

Fc1ccc(cc1)-c1ncn(c1)CC(=O)NN

InChI:

InChI=1/C11H11FN4O/c12-9-3-1-8(2-4-9)10-5-16(7-14-10)6-11(17)15-13/h1-5,7H,6,13H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4036 kcal/mol

Physical Properties
Molecular Weight: 234.234 g/mol	logS: -2.83176	SlogP: 0.9455	Reactive groups: 0

Topological Properties
Globularity: 0.0482982	Sterimol/B1: 2.77425	Sterimol/B2: 3.32687	Sterimol/B3: 3.66761
Sterimol/B4: 5.1277	Sterimol/L: 15.2409

Surface and Volume Properties
Accessible surface: 445.205	Positive charged surface: 274.57	Negative charged surface: 170.634	Volume: 212.125
Hydrophobic surface: 291.845	Hydrophilic surface: 153.36

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.