MMsINC Database Search


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MMsINC code: MMs03470862

Type: Neutral
Formula: C₁₀H₁₁FN₄O₃

SMILES:

FC1=NC(=O)c2ncn(c2N1)C1OC(CC1)CO

InChI:

InChI=1/C10H11FN4O3/c11-10-13-8-7(9(17)14-10)12-4-15(8)6-2-1-5(3-16)18-6/h4-6,16H,1-3H2,(H,13,14,17)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7429 kcal/mol

Physical Properties
Molecular Weight: 254.221 g/mol	logS: -1.90672	SlogP: 0.5397	Reactive groups: 0

Topological Properties
Globularity: 0.0772685	Sterimol/B1: 2.30087	Sterimol/B2: 3.04137	Sterimol/B3: 3.50333
Sterimol/B4: 5.58273	Sterimol/L: 13.1528

Surface and Volume Properties
Accessible surface: 432.921	Positive charged surface: 272.485	Negative charged surface: 160.436	Volume: 210.25
Hydrophobic surface: 200.369	Hydrophilic surface: 232.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.