MMsINC Database Search


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MMsINC code: MMs03470891

Type: Neutral
Formula: C₁₀H₁₄N₆OS

SMILES:

S1C(CCC1n1c2nc(nc(N)c2nc1)N)CO

InChI:

InChI=1/C10H14N6OS/c11-8-7-9(15-10(12)14-8)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H4,11,12,14,15)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3876 kcal/mol

Physical Properties
Molecular Weight: 266.329 g/mol	logS: -2.94316	SlogP: 0.4727	Reactive groups: 0

Topological Properties
Globularity: 0.0670348	Sterimol/B1: 2.54011	Sterimol/B2: 3.26616	Sterimol/B3: 3.49529
Sterimol/B4: 7.7568	Sterimol/L: 12.8037

Surface and Volume Properties
Accessible surface: 448.349	Positive charged surface: 354.407	Negative charged surface: 93.9416	Volume: 232.875
Hydrophobic surface: 206.188	Hydrophilic surface: 242.161

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.