MMsINC Database Search


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MMsINC code: MMs01064927

Type: Neutral
Formula: C₁₆H₁₆FN₅

SMILES:

Fc1cc(Nc2ncnc3n4CCCCc4nc23)ccc1C

InChI:

InChI=1/C16H16FN5/c1-10-5-6-11(8-12(10)17)20-15-14-16(19-9-18-15)22-7-3-2-4-13(22)21-14/h5-6,8-9H,2-4,7H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0193 kcal/mol

Physical Properties
Molecular Weight: 297.337 g/mol	logS: -4.17221	SlogP: 3.62009	Reactive groups: 0

Topological Properties
Globularity: 0.0233989	Sterimol/B1: 2.94687	Sterimol/B2: 3.0536	Sterimol/B3: 4.10275
Sterimol/B4: 4.7281	Sterimol/L: 16.7994

Surface and Volume Properties
Accessible surface: 531.584	Positive charged surface: 382.926	Negative charged surface: 148.658	Volume: 276.625
Hydrophobic surface: 439.414	Hydrophilic surface: 92.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.