MMsINC Database Search


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MMsINC code: MMs02609225

Type: Neutral
Formula: C₁₄H₁₇N₃S

SMILES:

s1cccc1-c1cnc(nc1)NC1CCCCC1

InChI:

InChI=1/C14H17N3S/c1-2-5-12(6-3-1)17-14-15-9-11(10-16-14)13-7-4-8-18-13/h4,7-10,12H,1-3,5-6H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2702 kcal/mol

Physical Properties
Molecular Weight: 259.377 g/mol	logS: -4.20601	SlogP: 3.9497	Reactive groups: 0

Topological Properties
Globularity: 0.0414441	Sterimol/B1: 2.48418	Sterimol/B2: 3.02027	Sterimol/B3: 3.59544
Sterimol/B4: 5.16535	Sterimol/L: 16.3228

Surface and Volume Properties
Accessible surface: 494.447	Positive charged surface: 333.21	Negative charged surface: 161.237	Volume: 255.25
Hydrophobic surface: 449.12	Hydrophilic surface: 45.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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.