MMsINC Database Search


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MMsINC code: MMs00843736

Type: Neutral
Formula: C₁₇H₁₆FN₅

SMILES:

Fc1ccccc1C1n2nnnc2NC(C1)c1ccc(cc1)C

InChI:

InChI=1/C17H16FN5/c1-11-6-8-12(9-7-11)15-10-16(13-4-2-3-5-14(13)18)23-17(19-15)20-21-22-23/h2-9,15-16H,10H2,1H3,(H,19,20,22)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0143 kcal/mol

Physical Properties
Molecular Weight: 309.348 g/mol	logS: -4.28298	SlogP: 3.45792	Reactive groups: 0

Topological Properties
Globularity: 0.126519	Sterimol/B1: 2.89466	Sterimol/B2: 3.63832	Sterimol/B3: 4.42246
Sterimol/B4: 6.80463	Sterimol/L: 15.1413

Surface and Volume Properties
Accessible surface: 539.804	Positive charged surface: 271.188	Negative charged surface: 235.173	Volume: 290.5
Hydrophobic surface: 464.526	Hydrophilic surface: 75.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.