MMsINC Database Search


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MMsINC code: MMs02510010

Type: Neutral
Formula: C₁₀H₁₂FN₅O₃

SMILES:

FC1CC(OC1n1c2N=C(NC(=O)c2nc1)N)CO

InChI:

InChI=1/C10H12FN5O3/c11-5-1-4(2-17)19-9(5)16-3-13-6-7(16)14-10(12)15-8(6)18/h3-5,9,17H,1-2H2,(H3,12,14,15,18)/t4-,5-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1955 kcal/mol

Physical Properties
Molecular Weight: 269.236 g/mol	logS: -1.5962	SlogP: -0.294	Reactive groups: 0

Topological Properties
Globularity: 0.0589518	Sterimol/B1: 2.444	Sterimol/B2: 3.05993	Sterimol/B3: 3.12575
Sterimol/B4: 5.89595	Sterimol/L: 13.564

Surface and Volume Properties
Accessible surface: 453.072	Positive charged surface: 312.69	Negative charged surface: 140.382	Volume: 220.625
Hydrophobic surface: 177.427	Hydrophilic surface: 275.645

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.