MMsINC Database Search


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MMsINC code: MMs03205311

Type: Neutral
Formula: C₁₀H₁₃FN₆O₂

SMILES:

FC1CC(OC1CO)n1c2nc(nc(N)c2nc1)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8889 kcal/mol

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

Topological Properties
Globularity: 0.0626885	Sterimol/B1: 2.72527	Sterimol/B2: 3.38732	Sterimol/B3: 3.48213
Sterimol/B4: 6.18477	Sterimol/L: 13.6262

Surface and Volume Properties
Accessible surface: 465.415	Positive charged surface: 352.829	Negative charged surface: 112.587	Volume: 224.25
Hydrophobic surface: 170.248	Hydrophilic surface: 295.167

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.