MMsINC Database Search


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MMsINC code: MMs02136830

Type: Neutral
Formula: C₈H₉N₃S

SMILES:

s1c2ncccc2nc1NCC

InChI:

InChI=1/C8H9N3S/c1-2-9-8-11-6-4-3-5-10-7(6)12-8/h3-5H,2H2,1H3,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2156 kcal/mol

Physical Properties
Molecular Weight: 179.247 g/mol	logS: -2.30176	SlogP: 2.1231	Reactive groups: 0

Topological Properties
Globularity: 0.0137894	Sterimol/B1: 2.37494	Sterimol/B2: 2.37612	Sterimol/B3: 3.59413
Sterimol/B4: 3.82024	Sterimol/L: 13.0814

Surface and Volume Properties
Accessible surface: 370.747	Positive charged surface: 240.466	Negative charged surface: 130.281	Volume: 169.875
Hydrophobic surface: 261.076	Hydrophilic surface: 109.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.