MMsINC Database Search


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MMsINC code: MMs00557583

Type: Neutral
Formula: C₁₁H₁₄FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)N(CC/C(=N/O)/N)C

InChI:

InChI=1/C11H14FN3O2/c1-15(6-5-10(13)14-17)11(16)8-3-2-4-9(12)7-8/h2-4,7,17H,5-6H2,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4332 kcal/mol

Physical Properties
Molecular Weight: 239.25 g/mol	logS: -1.6957	SlogP: 1.0342	Reactive groups: 0

Topological Properties
Globularity: 0.0377567	Sterimol/B1: 2.1589	Sterimol/B2: 2.61605	Sterimol/B3: 3.27164
Sterimol/B4: 6.23577	Sterimol/L: 14.1773

Surface and Volume Properties
Accessible surface: 448.767	Positive charged surface: 282.889	Negative charged surface: 165.877	Volume: 218.875
Hydrophobic surface: 282.319	Hydrophilic surface: 166.448

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.