MMsINC Database Search


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MMsINC code: MMs01061901

Type: Neutral
Formula: C₁₇H₁₈FN₅O

SMILES:

Fc1ccc(cc1)CNC(=O)CCC=1C(=Nn2c(nnc2)C=1C)C

InChI:

InChI=1/C17H18FN5O/c1-11-15(12(2)22-23-10-20-21-17(11)23)7-8-16(24)19-9-13-3-5-14(18)6-4-13/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)=63.7059 kcal/mol

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

Topological Properties
Globularity: 0.074694	Sterimol/B1: 2.26662	Sterimol/B2: 3.4272	Sterimol/B3: 4.44507
Sterimol/B4: 7.29215	Sterimol/L: 17.6479

Surface and Volume Properties
Accessible surface: 579.532	Positive charged surface: 337.669	Negative charged surface: 241.862	Volume: 306.375
Hydrophobic surface: 459.502	Hydrophilic surface: 120.03

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.