MMsINC Database Search


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MMsINC code: MMs01061928

Type: Neutral
Formula: C₁₇H₁₈FN₅O

SMILES:

Fc1ccccc1CNC(=O)CCC=1C(=Nn2c(nnc2)C=1C)C

InChI:

InChI=1/C17H18FN5O/c1-11-14(12(2)22-23-10-20-21-17(11)23)7-8-16(24)19-9-13-5-3-4-6-15(13)18/h3-6,10H,7-9H2,1-2H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6668 kcal/mol

Physical Properties
Molecular Weight: 327.363 g/mol	logS: -2.90866	SlogP: 2.7913	Reactive groups: 0

Topological Properties
Globularity: 0.0748472	Sterimol/B1: 2.33404	Sterimol/B2: 3.1611	Sterimol/B3: 4.6685
Sterimol/B4: 7.23635	Sterimol/L: 17.4201

Surface and Volume Properties
Accessible surface: 574.713	Positive charged surface: 335.994	Negative charged surface: 238.719	Volume: 304.75
Hydrophobic surface: 456.614	Hydrophilic surface: 118.099

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.