MMsINC Database Search


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MMsINC code: MMs03076567

Type: Neutral
Formula: C₁₀H₁₁FN₄O₂

SMILES:

Fc1ncnc2n(cnc12)C1OC(CC1)CO

InChI:

InChI=1/C10H11FN4O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6953 kcal/mol

Physical Properties
Molecular Weight: 238.222 g/mol	logS: -2.3454	SlogP: 0.7308	Reactive groups: 0

Topological Properties
Globularity: 0.076286	Sterimol/B1: 2.53874	Sterimol/B2: 2.79637	Sterimol/B3: 3.90113
Sterimol/B4: 5.00459	Sterimol/L: 13.0379

Surface and Volume Properties
Accessible surface: 421.034	Positive charged surface: 300.55	Negative charged surface: 120.484	Volume: 201.875
Hydrophobic surface: 253.171	Hydrophilic surface: 167.863

Pharmacophoric Properties
Hydrogen bond donors: 1	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.