MMsINC Database Search


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MMsINC code: MMs00626945

Type: Neutral
Formula: C₁₄H₁₄FN₃O

SMILES:

Fc1ccc(NC(=O)NCCc2ccncc2)cc1

InChI:

InChI=1/C14H14FN3O/c15-12-1-3-13(4-2-12)18-14(19)17-10-7-11-5-8-16-9-6-11/h1-6,8-9H,7,10H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4539 kcal/mol

Physical Properties
Molecular Weight: 259.284 g/mol	logS: -2.2944	SlogP: 2.58487	Reactive groups: 0

Topological Properties
Globularity: 0.0446178	Sterimol/B1: 3.11684	Sterimol/B2: 3.19756	Sterimol/B3: 3.86824
Sterimol/B4: 4.74672	Sterimol/L: 16.6008

Surface and Volume Properties
Accessible surface: 499.07	Positive charged surface: 324.422	Negative charged surface: 174.648	Volume: 244.875
Hydrophobic surface: 418.461	Hydrophilic surface: 80.609

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.