MMsINC Database Search


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MMsINC code: MMs02507469

Type: Neutral
Formula: C₁₀H₁₀F₂N₄O₂

SMILES:

FC1CC(OC1n1c2ncnc(F)c2nc1)CO

InChI:

InChI=1/C10H10F2N4O2/c11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h3-6,10,17H,1-2H2/t5-,6-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5947 kcal/mol

Physical Properties
Molecular Weight: 256.212 g/mol	logS: -2.46732	SlogP: 1.0987	Reactive groups: 0

Topological Properties
Globularity: 0.0695962	Sterimol/B1: 2.15217	Sterimol/B2: 2.95528	Sterimol/B3: 3.87205
Sterimol/B4: 5.04623	Sterimol/L: 12.9881

Surface and Volume Properties
Accessible surface: 427.483	Positive charged surface: 287.03	Negative charged surface: 140.453	Volume: 205.75
Hydrophobic surface: 229.507	Hydrophilic surface: 197.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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.