MMsINC Database Search


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MMsINC code: MMs01224254

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1cc(NC(=O)CN2C=Nc3c(cccc3)C2=O)ccc1C

InChI:

InChI=1/C17H14FN3O2/c1-11-6-7-12(8-14(11)18)20-16(22)9-21-10-19-15-5-3-2-4-13(15)17(21)23/h2-8,10H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8451 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -4.43362	SlogP: 2.88842	Reactive groups: 0

Topological Properties
Globularity: 0.0573876	Sterimol/B1: 2.42714	Sterimol/B2: 3.40662	Sterimol/B3: 4.29136
Sterimol/B4: 6.22235	Sterimol/L: 16.8012

Surface and Volume Properties
Accessible surface: 547.426	Positive charged surface: 319.518	Negative charged surface: 227.908	Volume: 285.625
Hydrophobic surface: 437.828	Hydrophilic surface: 109.598

Pharmacophoric Properties
Hydrogen bond donors: 1	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.