MMsINC Database Search


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MMsINC code: MMs02212963

Type: Neutral
Formula: C₁₀H₁₃FN₆O₂

SMILES:

FC1CC(OC1n1c2nc(nc(N)c2nc1)N)CO

InChI:

InChI=1/C10H13FN6O2/c11-5-1-4(2-18)19-9(5)17-3-14-6-7(12)15-10(13)16-8(6)17/h3-5,9,18H,1-2H2,(H4,12,13,15,16)/t4-,5-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.217 kcal/mol

Physical Properties
Molecular Weight: 268.252 g/mol	logS: -2.21584	SlogP: 0.124	Reactive groups: 0

Topological Properties
Globularity: 0.0608054	Sterimol/B1: 2.5323	Sterimol/B2: 3.42795	Sterimol/B3: 3.5192
Sterimol/B4: 6.3456	Sterimol/L: 13.7379

Surface and Volume Properties
Accessible surface: 469.687	Positive charged surface: 358.151	Negative charged surface: 111.536	Volume: 223.375
Hydrophobic surface: 176.664	Hydrophilic surface: 293.023

Pharmacophoric Properties
Hydrogen bond donors: 3	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.