MMsINC Database Search


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MMsINC code: MMs00275925

Type: Neutral
Formula: C₁₄H₁₂FN₃O₂

SMILES:

Fc1ccccc1NC(=O)C(=O)NCc1cccnc1

InChI:

InChI=1/C14H12FN3O2/c15-11-5-1-2-6-12(11)18-14(20)13(19)17-9-10-4-3-7-16-8-10/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)=70.5247 kcal/mol

Physical Properties
Molecular Weight: 273.267 g/mol	logS: -2.56428	SlogP: 1.742	Reactive groups: 0

Topological Properties
Globularity: 0.0414426	Sterimol/B1: 2.54722	Sterimol/B2: 3.54499	Sterimol/B3: 3.81528
Sterimol/B4: 5.84573	Sterimol/L: 16.4495

Surface and Volume Properties
Accessible surface: 502.797	Positive charged surface: 305.629	Negative charged surface: 197.168	Volume: 245.875
Hydrophobic surface: 387.548	Hydrophilic surface: 115.249

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.