MMsINC Database Search


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MMsINC code: MMs01964124

Type: Neutral
Formula: C₁₉H₂₀FN₅O₃

SMILES:

Fc1ccccc1CN1C(=O)c2n3C=C(N(c3nc2N(C)C1=O)CCCO)C

InChI:

InChI=1/C19H20FN5O3/c1-12-10-24-15-16(21-18(24)23(12)8-5-9-26)22(2)19(28)25(17(15)27)11-13-6-3-4-7-14(13)20/h3-4,6-7,10,26H,5,8-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2097 kcal/mol

Physical Properties
Molecular Weight: 385.399 g/mol	logS: -3.77391	SlogP: 2.5215	Reactive groups: 0

Topological Properties
Globularity: 0.110348	Sterimol/B1: 2.46708	Sterimol/B2: 2.85952	Sterimol/B3: 5.44946
Sterimol/B4: 8.42796	Sterimol/L: 16.3266

Surface and Volume Properties
Accessible surface: 629.229	Positive charged surface: 424.776	Negative charged surface: 204.452	Volume: 348.375
Hydrophobic surface: 480.942	Hydrophilic surface: 148.287

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.