MMsINC Database Search


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MMsINC code: MMs03759823

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4128 kcal/mol

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

Topological Properties
Globularity: 0.0529939	Sterimol/B1: 2.58006	Sterimol/B2: 3.06245	Sterimol/B3: 3.392
Sterimol/B4: 5.22312	Sterimol/L: 14.8738

Surface and Volume Properties
Accessible surface: 468.483	Positive charged surface: 369.907	Negative charged surface: 98.5756	Volume: 231.25
Hydrophobic surface: 282.955	Hydrophilic surface: 185.528

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.