MMsINC Database Search


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MMsINC code: MMs01379399

Type: Neutral
Formula: C₁₄H₁₂FN₃O₂

SMILES:

Fc1cc(C(NNC(=O)c2cccnc2)=C)c(O)cc1

InChI:

InChI=1/C14H12FN3O2/c1-9(12-7-11(15)4-5-13(12)19)17-18-14(20)10-3-2-6-16-8-10/h2-8,17,19H,1H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6884 kcal/mol

Physical Properties
Molecular Weight: 273.267 g/mol	logS: -2.23287	SlogP: 1.8316	Reactive groups: 1

Topological Properties
Globularity: 0.0402918	Sterimol/B1: 2.19552	Sterimol/B2: 2.91192	Sterimol/B3: 3.83596
Sterimol/B4: 5.54178	Sterimol/L: 16.4164

Surface and Volume Properties
Accessible surface: 495.862	Positive charged surface: 283.255	Negative charged surface: 212.607	Volume: 246.375
Hydrophobic surface: 348.13	Hydrophilic surface: 147.732

Pharmacophoric Properties
Hydrogen bond donors: 3	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.