MMsINC Database Search


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MMsINC code: MMs03317918

Type: Neutral
Formula: C₁₀H₁₂FN₅O₂

SMILES:

FC1CC(OC1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C10H12FN5O2/c11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h3-6,10,17H,1-2H2,(H2,12,13,14)/t5-,6+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4591 kcal/mol

Physical Properties
Molecular Weight: 253.237 g/mol	logS: -1.89322	SlogP: 0.5418	Reactive groups: 0

Topological Properties
Globularity: 0.0616561	Sterimol/B1: 2.097	Sterimol/B2: 2.45414	Sterimol/B3: 4.14336
Sterimol/B4: 5.37607	Sterimol/L: 13.6806

Surface and Volume Properties
Accessible surface: 441.991	Positive charged surface: 336.321	Negative charged surface: 105.669	Volume: 213.25
Hydrophobic surface: 195.352	Hydrophilic surface: 246.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.