MMsINC Database Search


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MMsINC code: MMs01935087

Type: Neutral
Formula: C₁₅H₁₇FN₄

SMILES:

Fc1cc2c3ncnc(NCCCCC)c3[nH]c2cc1

InChI:

InChI=1/C15H17FN4/c1-2-3-4-7-17-15-14-13(18-9-19-15)11-8-10(16)5-6-12(11)20-14/h5-6,8-9,20H,2-4,7H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6177 kcal/mol

Physical Properties
Molecular Weight: 272.327 g/mol	logS: -4.35524	SlogP: 3.8523	Reactive groups: 0

Topological Properties
Globularity: 0.0108463	Sterimol/B1: 2.3748	Sterimol/B2: 2.37622	Sterimol/B3: 4.14068
Sterimol/B4: 5.90536	Sterimol/L: 18.2748

Surface and Volume Properties
Accessible surface: 529.387	Positive charged surface: 358.384	Negative charged surface: 164.761	Volume: 263.375
Hydrophobic surface: 403.06	Hydrophilic surface: 126.327

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

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.