MMsINC Database Search


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MMsINC code: MMs00319912

Type: Neutral
Formula: C₁₆H₂₁FN₆

SMILES:

Fc1ccc(cc1)Cn1nnnc1CN1CC2N(CCC2)CC1

InChI:

InChI=1/C16H21FN6/c17-14-5-3-13(4-6-14)10-23-16(18-19-20-23)12-21-8-9-22-7-1-2-15(22)11-21/h3-6,15H,1-2,7-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.144 kcal/mol

Physical Properties
Molecular Weight: 316.384 g/mol	logS: -1.59473	SlogP: 1.6733	Reactive groups: 0

Topological Properties
Globularity: 0.111642	Sterimol/B1: 3.06478	Sterimol/B2: 4.52329	Sterimol/B3: 5.08752
Sterimol/B4: 5.10873	Sterimol/L: 15.9708

Surface and Volume Properties
Accessible surface: 538.508	Positive charged surface: 337.113	Negative charged surface: 166.556	Volume: 299
Hydrophobic surface: 479.672	Hydrophilic surface: 58.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00319913
ASINEX-ZINC04230654