MMsINC Database Search


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MMsINC code: MMs00700296

Type: Neutral
Formula: C₁₄H₁₂FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)NN

InChI:

InChI=1/C14H12FN3O2/c15-11-6-4-9(5-7-11)13(19)17-12-3-1-2-10(8-12)14(20)18-16/h1-8H,16H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6406 kcal/mol

Physical Properties
Molecular Weight: 273.267 g/mol	logS: -3.8819	SlogP: 1.6815	Reactive groups: 0

Topological Properties
Globularity: 0.018047	Sterimol/B1: 2.3184	Sterimol/B2: 2.44849	Sterimol/B3: 3.13798
Sterimol/B4: 6.55196	Sterimol/L: 16.4683

Surface and Volume Properties
Accessible surface: 491.447	Positive charged surface: 260.175	Negative charged surface: 231.271	Volume: 242.75
Hydrophobic surface: 325.092	Hydrophilic surface: 166.355

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.