MMsINC Database Search


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MMsINC code: MMs00302711

Type: Neutral
Formula: C₂₀H₂₀FN₇

SMILES:

Fc1ccccc1Cn1nnc2c1nc(nc2NCc1ccncc1)CCC

InChI:

InChI=1/C20H20FN7/c1-2-5-17-24-19(23-12-14-8-10-22-11-9-14)18-20(25-17)28(27-26-18)13-15-6-3-4-7-16(15)21/h3-4,6-11H,2,5,12-13H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0778 kcal/mol

Physical Properties
Molecular Weight: 377.427 g/mol	logS: -4.10767	SlogP: 3.90107	Reactive groups: 0

Topological Properties
Globularity: 0.105176	Sterimol/B1: 1.97939	Sterimol/B2: 3.89999	Sterimol/B3: 4.24917
Sterimol/B4: 10.1838	Sterimol/L: 16.8267

Surface and Volume Properties
Accessible surface: 652.195	Positive charged surface: 441.758	Negative charged surface: 210.437	Volume: 357
Hydrophobic surface: 511.534	Hydrophilic surface: 140.661

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.