MMsINC Database Search


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MMsINC code: MMs02596598

Type: Neutral
Formula: C₁₁H₁₃N₅S

SMILES:

Sc1nnc(n1\N=C\c1cccnc1)CCC

InChI:

InChI=1/C11H13N5S/c1-2-4-10-14-15-11(17)16(10)13-8-9-5-3-6-12-7-9/h3,5-8H,2,4H2,1H3,(H,15,17)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3054 kcal/mol

Physical Properties
Molecular Weight: 247.326 g/mol	logS: -2.95539	SlogP: 1.79647	Reactive groups: 0

Topological Properties
Globularity: 0.117169	Sterimol/B1: 2.18855	Sterimol/B2: 3.30785	Sterimol/B3: 3.63441
Sterimol/B4: 9.26453	Sterimol/L: 12.2855

Surface and Volume Properties
Accessible surface: 479.463	Positive charged surface: 297.234	Negative charged surface: 182.229	Volume: 235.5
Hydrophobic surface: 325.278	Hydrophilic surface: 154.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.