MMsINC Database Search


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MMsINC code: MMs02689405

Type: Neutral
Formula: C₁₅H₁₇FN₄S

SMILES:

S(C)c1nc(N2CCN(CC2)c2ccc(F)cc2)ccn1

InChI:

InChI=1/C15H17FN4S/c1-21-15-17-7-6-14(18-15)20-10-8-19(9-11-20)13-4-2-12(16)3-5-13/h2-7H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.812 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.31512	SlogP: 2.6642	Reactive groups: 0

Topological Properties
Globularity: 0.036443	Sterimol/B1: 2.34633	Sterimol/B2: 2.86658	Sterimol/B3: 3.63893
Sterimol/B4: 5.19036	Sterimol/L: 17.8315

Surface and Volume Properties
Accessible surface: 533.794	Positive charged surface: 342.722	Negative charged surface: 191.071	Volume: 280.125
Hydrophobic surface: 442.295	Hydrophilic surface: 91.499

Pharmacophoric Properties
Hydrogen bond donors: 0	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.