MMsINC Database Search


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MMsINC code: MMs00636090

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1ccc(NC(=O)CCN2C=Nc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C17H14FN3O2/c18-12-5-7-13(8-6-12)20-16(22)9-10-21-11-19-15-4-2-1-3-14(15)17(21)23/h1-8,11H,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.347 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -4.15507	SlogP: 2.9701	Reactive groups: 0

Topological Properties
Globularity: 0.0394409	Sterimol/B1: 2.26166	Sterimol/B2: 2.82657	Sterimol/B3: 4.28884
Sterimol/B4: 4.60537	Sterimol/L: 18.8299

Surface and Volume Properties
Accessible surface: 549.699	Positive charged surface: 313.548	Negative charged surface: 236.151	Volume: 282.875
Hydrophobic surface: 442.166	Hydrophilic surface: 107.533

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.