MMsINC Database Search


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MMsINC code: MMs03076250

Type: Neutral
Formula: C₁₀H₁₂FN₅O₃

SMILES:

FC1CC(OC1CO)n1c2N=C(NC(=O)c2nc1)N

InChI:

InChI=1/C10H12FN5O3/c11-4-1-6(19-5(4)2-17)16-3-13-7-8(16)14-10(12)15-9(7)18/h3-6,17H,1-2H2,(H3,12,14,15,18)/t4-,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6917 kcal/mol

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

Topological Properties
Globularity: 0.0498508	Sterimol/B1: 2.39205	Sterimol/B2: 3.13029	Sterimol/B3: 3.1451
Sterimol/B4: 6.24304	Sterimol/L: 13.5131

Surface and Volume Properties
Accessible surface: 456.581	Positive charged surface: 311.416	Negative charged surface: 145.165	Volume: 220.5
Hydrophobic surface: 173.136	Hydrophilic surface: 283.445

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.