MMsINC Database Search


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MMsINC code: MMs03617953

Type: Neutral
Formula: C₁₆H₁₁FN₄O

SMILES:

Fc1ccc(cc1)C(=O)Nc1nc(ncc1)-c1ccncc1

InChI:

InChI=1/C16H11FN4O/c17-13-3-1-12(2-4-13)16(22)21-14-7-10-19-15(20-14)11-5-8-18-9-6-11/h1-10H,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9287 kcal/mol

Physical Properties
Molecular Weight: 294.289 g/mol	logS: -4.29149	SlogP: 2.93	Reactive groups: 0

Topological Properties
Globularity: 0.000373167	Sterimol/B1: 2.14308	Sterimol/B2: 2.18067	Sterimol/B3: 3.53517
Sterimol/B4: 7.21228	Sterimol/L: 16.7148

Surface and Volume Properties
Accessible surface: 507.554	Positive charged surface: 312.509	Negative charged surface: 190.04	Volume: 266.875
Hydrophobic surface: 433.115	Hydrophilic surface: 74.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.