MMsINC Database Search


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MMsINC code: MMs02700799

Type: Neutral
Formula: C₁₄H₁₅FN₄

SMILES:

Fc1cc2c3ncnc(NC(CC)C)c3[nH]c2cc1

InChI:

InChI=1/C14H15FN4/c1-3-8(2)18-14-13-12(16-7-17-14)10-6-9(15)4-5-11(10)19-13/h4-8,19H,3H2,1-2H3,(H,16,17,18)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7469 kcal/mol

Physical Properties
Molecular Weight: 258.3 g/mol	logS: -3.65201	SlogP: 3.4606	Reactive groups: 0

Topological Properties
Globularity: 0.0735098	Sterimol/B1: 2.24365	Sterimol/B2: 2.71306	Sterimol/B3: 5.26474
Sterimol/B4: 6.80767	Sterimol/L: 14.6068

Surface and Volume Properties
Accessible surface: 483.421	Positive charged surface: 306.746	Negative charged surface: 171.081	Volume: 245.5
Hydrophobic surface: 355.617	Hydrophilic surface: 127.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.