MMsINC Database Search


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MMsINC code: MMs02510006

Type: Neutral
Formula: C₁₀H₁₁ClFN₅O₂

SMILES:

Clc1nc(nc2n(cnc12)C1OC(CC1F)CO)N

InChI:

InChI=1/C10H11ClFN5O2/c11-7-6-8(16-10(13)15-7)17(3-14-6)9-5(12)1-4(2-18)19-9/h3-5,9,18H,1-2H2,(H2,13,15,16)/t4-,5-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7275 kcal/mol

Physical Properties
Molecular Weight: 287.682 g/mol	logS: -3.22925	SlogP: 1.1952	Reactive groups: 0

Topological Properties
Globularity: 0.0640555	Sterimol/B1: 3.03764	Sterimol/B2: 3.16257	Sterimol/B3: 3.17026
Sterimol/B4: 5.87348	Sterimol/L: 13.6059

Surface and Volume Properties
Accessible surface: 472.59	Positive charged surface: 295.706	Negative charged surface: 176.884	Volume: 230
Hydrophobic surface: 241.119	Hydrophilic surface: 231.471

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.