MMsINC Database Search


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MMsINC code: MMs02510011

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)=28.2258 kcal/mol

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

Topological Properties
Globularity: 0.061769	Sterimol/B1: 2.44665	Sterimol/B2: 3.05464	Sterimol/B3: 3.36514
Sterimol/B4: 5.90676	Sterimol/L: 13.5636

Surface and Volume Properties
Accessible surface: 452.437	Positive charged surface: 316.944	Negative charged surface: 135.493	Volume: 220.375
Hydrophobic surface: 181.371	Hydrophilic surface: 271.066

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.