MMsINC Database Search


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MMsINC code: MMs01633359

Type: Neutral
Formula: C₁₈H₁₈FN₅O

SMILES:

Fc1ccccc1OCc1nc(nc(n1)N)Nc1ccccc1CC

InChI:

InChI=1/C18H18FN5O/c1-2-12-7-3-5-9-14(12)21-18-23-16(22-17(20)24-18)11-25-15-10-6-4-8-13(15)19/h3-10H,2,11H2,1H3,(H3,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9235 kcal/mol

Physical Properties
Molecular Weight: 339.374 g/mol	logS: -5.61565	SlogP: 3.74427	Reactive groups: 0

Topological Properties
Globularity: 0.0483299	Sterimol/B1: 2.50313	Sterimol/B2: 2.86665	Sterimol/B3: 4.72574
Sterimol/B4: 9.07979	Sterimol/L: 18.2143

Surface and Volume Properties
Accessible surface: 607.381	Positive charged surface: 371.748	Negative charged surface: 235.633	Volume: 317.875
Hydrophobic surface: 446.028	Hydrophilic surface: 161.353

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.