MMsINC Database Search


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MMsINC code: MMs02596597

Type: Neutral
Formula: C₁₁H₁₃N₅S

SMILES:

Sc1nnc(n1\N=C\c1ncccc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.241 kcal/mol

Physical Properties
Molecular Weight: 247.326 g/mol	logS: -3.10831	SlogP: 1.79647	Reactive groups: 0

Topological Properties
Globularity: 0.120635	Sterimol/B1: 2.17776	Sterimol/B2: 3.73231	Sterimol/B3: 3.75179
Sterimol/B4: 9.29625	Sterimol/L: 12.3396

Surface and Volume Properties
Accessible surface: 484.255	Positive charged surface: 285.543	Negative charged surface: 198.712	Volume: 234.875
Hydrophobic surface: 326.157	Hydrophilic surface: 158.098

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.