MMsINC Database Search


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MMsINC code: MMs02506957

Type: Neutral
Formula: C₁₂H₁₆FN₅O₂

SMILES:

FC1CC(OC1n1c2ncnc(N(C)C)c2nc1)CO

InChI:

InChI=1/C12H16FN5O2/c1-17(2)10-9-11(15-5-14-10)18(6-16-9)12-8(13)3-7(4-19)20-12/h5-8,12,19H,3-4H2,1-2H3/t7-,8+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.208 kcal/mol

Physical Properties
Molecular Weight: 281.291 g/mol	logS: -2.09975	SlogP: 1.0256	Reactive groups: 0

Topological Properties
Globularity: 0.0453274	Sterimol/B1: 2.98356	Sterimol/B2: 3.30078	Sterimol/B3: 4.0534
Sterimol/B4: 4.65887	Sterimol/L: 15.0386

Surface and Volume Properties
Accessible surface: 492.705	Positive charged surface: 409.746	Negative charged surface: 82.9591	Volume: 250.75
Hydrophobic surface: 331.715	Hydrophilic surface: 160.99

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.