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ASINEX-ZINC00246273

MMsINC code: MMs00098547

Type: Tautomer
Formula: C₉H₁₅N₃S

SMILES:

s1cc(nc1N)CN1CCCCC1

InChI:

InChI=1/C9H15N3S/c10-9-11-8(7-13-9)6-12-4-2-1-3-5-12/h7H,1-6H2,(H2,10,11)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1402 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 197.306 g/mol	logS: -1.35565	SlogP: 1.9776	Reactive groups: 0

Topological Properties
Globularity: 0.172255	Sterimol/B1: 2.32617	Sterimol/B2: 2.97344	Sterimol/B3: 4.5714
Sterimol/B4: 4.77085	Sterimol/L: 12.0769

Surface and Volume Properties
Accessible surface: 400.867	Positive charged surface: 290.88	Negative charged surface: 109.986	Volume: 194.125
Hydrophobic surface: 298.014	Hydrophilic surface: 102.853

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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Parent related molecule:

MMs00098546
ASINEX-ZINC00246273