MMsINC Database Search


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MMsINC code: MMs01009716

Type: Neutral
Formula: C₁₈H₁₇FN₆O₂

SMILES:

Fc1ccccc1-c1nnnn1CC(=O)Nc1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C18H17FN6O2/c1-24(2)18(27)12-7-9-13(10-8-12)20-16(26)11-25-17(21-22-23-25)14-5-3-4-6-15(14)19/h3-10H,11H2,1-2H3,(H,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.179 kcal/mol

Physical Properties
Molecular Weight: 368.372 g/mol	logS: -4.24668	SlogP: 2.0861	Reactive groups: 0

Topological Properties
Globularity: 0.0855174	Sterimol/B1: 3.38865	Sterimol/B2: 4.34282	Sterimol/B3: 4.88183
Sterimol/B4: 6.04414	Sterimol/L: 16.8785

Surface and Volume Properties
Accessible surface: 623.19	Positive charged surface: 360.027	Negative charged surface: 230.126	Volume: 331.5
Hydrophobic surface: 506.513	Hydrophilic surface: 116.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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.