MMsINC Database Search


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MMsINC code: MMs00822236

Type: Neutral
Formula: C₁₄H₁₂FN₃O

SMILES:

Fc1ccc(cc1)/C(=N\NC(=O)c1cccnc1)/C

InChI:

InChI=1/C14H12FN3O/c1-10(11-4-6-13(15)7-5-11)17-18-14(19)12-3-2-8-16-9-12/h2-9H,1H3,(H,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8121 kcal/mol

Physical Properties
Molecular Weight: 257.268 g/mol	logS: -2.88115	SlogP: 2.3747	Reactive groups: 0

Topological Properties
Globularity: 0.00322116	Sterimol/B1: 2.0253	Sterimol/B2: 2.10246	Sterimol/B3: 2.51204
Sterimol/B4: 6.25636	Sterimol/L: 16.5836

Surface and Volume Properties
Accessible surface: 482.76	Positive charged surface: 273.875	Negative charged surface: 208.885	Volume: 239.375
Hydrophobic surface: 409.049	Hydrophilic surface: 73.711

Pharmacophoric Properties
Hydrogen bond donors: 1	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.