MMsINC Database Search


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MMsINC code: MMs02276844

Type: Neutral
Formula: C₁₁H₁₃FN₄O₃

SMILES:

FC1CC(OC1n1c2ncnc(OC)c2nc1)CO

InChI:

InChI=1/C11H13FN4O3/c1-18-10-8-9(13-4-14-10)16(5-15-8)11-7(12)2-6(3-17)19-11/h4-7,11,17H,2-3H2,1H3/t6-,7-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6312 kcal/mol

Physical Properties
Molecular Weight: 268.248 g/mol	logS: -2.22272	SlogP: 0.9682	Reactive groups: 0

Topological Properties
Globularity: 0.0501573	Sterimol/B1: 2.78388	Sterimol/B2: 3.27787	Sterimol/B3: 3.30007
Sterimol/B4: 5.12468	Sterimol/L: 15.0007

Surface and Volume Properties
Accessible surface: 472.688	Positive charged surface: 375	Negative charged surface: 97.688	Volume: 227.5
Hydrophobic surface: 287.921	Hydrophilic surface: 184.767

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.