MMsINC Database Search


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MMsINC code: MMs02599422

Type: Neutral
Formula: C₁₁H₁₃N₅S

SMILES:

Sc1nnc(n1\N=C\c1ccncc1)CCC

InChI:

InChI=1/C11H13N5S/c1-2-3-10-14-15-11(17)16(10)13-8-9-4-6-12-7-5-9/h4-8H,2-3H2,1H3,(H,15,17)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1105 kcal/mol

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

Topological Properties
Globularity: 0.144433	Sterimol/B1: 2.20011	Sterimol/B2: 3.6299	Sterimol/B3: 3.78941
Sterimol/B4: 9.14509	Sterimol/L: 11.6729

Surface and Volume Properties
Accessible surface: 483.789	Positive charged surface: 304.301	Negative charged surface: 179.488	Volume: 234.375
Hydrophobic surface: 330.622	Hydrophilic surface: 153.167

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.