MMsINC Database Search


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MMsINC code: MMs02612097

Type: Neutral
Formula: C₁₉H₁₂FN₅

SMILES:

Fc1ccc(cc1)-c1nc(ncc1-c1ncncc1)-c1ccncc1

InChI:

InChI=1/C19H12FN5/c20-15-3-1-13(2-4-15)18-16(17-7-10-22-12-24-17)11-23-19(25-18)14-5-8-21-9-6-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8635 kcal/mol

Physical Properties
Molecular Weight: 329.338 g/mol	logS: -5.70346	SlogP: 3.8017	Reactive groups: 0

Topological Properties
Globularity: 0.0432317	Sterimol/B1: 2.20391	Sterimol/B2: 4.19617	Sterimol/B3: 4.80497
Sterimol/B4: 6.23132	Sterimol/L: 14.5264

Surface and Volume Properties
Accessible surface: 552.57	Positive charged surface: 361.57	Negative charged surface: 178.45	Volume: 304
Hydrophobic surface: 463.3	Hydrophilic surface: 89.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.