MMsINC Database Search


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MMsINC code: MMs01621591

Type: Neutral
Formula: C₁₉H₁₇FN₄O₃

SMILES:

Fc1ccc(cc1)C(=O)NNC(=O)C1=NN(C(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H17FN4O3/c1-11(2)24-19(27)15-6-4-3-5-14(15)16(23-24)18(26)22-21-17(25)12-7-9-13(20)10-8-12/h3-11H,1-2H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.408 kcal/mol

Physical Properties
Molecular Weight: 368.368 g/mol	logS: -5.25982	SlogP: 1.8552	Reactive groups: 0

Topological Properties
Globularity: 0.0238776	Sterimol/B1: 2.37489	Sterimol/B2: 2.56069	Sterimol/B3: 4.87434
Sterimol/B4: 9.58961	Sterimol/L: 17.5292

Surface and Volume Properties
Accessible surface: 612.24	Positive charged surface: 323.509	Negative charged surface: 288.731	Volume: 333.875
Hydrophobic surface: 449.008	Hydrophilic surface: 163.232

Pharmacophoric Properties
Hydrogen bond donors: 2	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.