MMsINC Database Search


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MMsINC code: MMs03809843

Type: Neutral
Formula: C₁₀H₁₄FN₅O₂

SMILES:

FCC(CCn1c2N=C(NC(=O)c2nc1)N)CO

InChI:

InChI=1/C10H14FN5O2/c11-3-6(4-17)1-2-16-5-13-7-8(16)14-10(12)15-9(7)18/h5-6,17H,1-4H2,(H3,12,14,15,18)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8367 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -1.50032	SlogP: -0.1928	Reactive groups: 1

Topological Properties
Globularity: 0.0662888	Sterimol/B1: 2.29989	Sterimol/B2: 2.993	Sterimol/B3: 3.27695
Sterimol/B4: 6.96572	Sterimol/L: 13.2059

Surface and Volume Properties
Accessible surface: 458.461	Positive charged surface: 332.439	Negative charged surface: 126.022	Volume: 221.375
Hydrophobic surface: 201.928	Hydrophilic surface: 256.533

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.