MMsINC Database Search


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MMsINC code: MMs02599590

Type: Neutral
Formula: C₁₁H₁₃N₅S

SMILES:

Sc1nnc(n1\N=C\c1ccncc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7004 kcal/mol

Physical Properties
Molecular Weight: 247.326 g/mol	logS: -2.64194	SlogP: 1.9674	Reactive groups: 0

Topological Properties
Globularity: 0.169103	Sterimol/B1: 2.62047	Sterimol/B2: 3.15441	Sterimol/B3: 5.02671
Sterimol/B4: 7.24707	Sterimol/L: 12.5313

Surface and Volume Properties
Accessible surface: 484.897	Positive charged surface: 298.519	Negative charged surface: 186.378	Volume: 235.5
Hydrophobic surface: 318.706	Hydrophilic surface: 166.191

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.