MMsINC Database Search


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MMsINC code: MMs00268708

Type: Neutral
Formula: C₁₄H₁₂FN₃O₂

SMILES:

Fc1ccc(NC(=O)C(=O)NCc2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1488 kcal/mol

Physical Properties
Molecular Weight: 273.267 g/mol	logS: -2.7172	SlogP: 1.742	Reactive groups: 0

Topological Properties
Globularity: 0.0420624	Sterimol/B1: 2.45425	Sterimol/B2: 3.93072	Sterimol/B3: 4.4248
Sterimol/B4: 4.52275	Sterimol/L: 16.692

Surface and Volume Properties
Accessible surface: 511.716	Positive charged surface: 296.817	Negative charged surface: 214.899	Volume: 247.5
Hydrophobic surface: 395.434	Hydrophilic surface: 116.282

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.