MMsINC Database Search


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MMsINC code: MMs00429986

Type: Neutral
Formula: C₁₉H₁₆FN₃O₂

SMILES:

Fc1ccccc1CN1C=C(C=C(NC(=O)c2ccncc2)C1=O)C

InChI:

InChI=1/C19H16FN3O2/c1-13-10-17(22-18(24)14-6-8-21-9-7-14)19(25)23(11-13)12-15-4-2-3-5-16(15)20/h2-11H,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.038 kcal/mol

Physical Properties
Molecular Weight: 337.354 g/mol	logS: -3.41206	SlogP: 3.047	Reactive groups: 0

Topological Properties
Globularity: 0.10201	Sterimol/B1: 2.06255	Sterimol/B2: 3.29374	Sterimol/B3: 4.39853
Sterimol/B4: 9.31519	Sterimol/L: 16.192

Surface and Volume Properties
Accessible surface: 586.215	Positive charged surface: 363.944	Negative charged surface: 222.271	Volume: 312.125
Hydrophobic surface: 508.485	Hydrophilic surface: 77.73

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.