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IBS-ZINC00495730

MMsINC code: MMs01739889

Type: Tautomer
Formula: C₉H₁₁N₃S

SMILES:

Sc1nc2c(n1C(C)C)ccnc2

InChI:

InChI=1/C9H11N3S/c1-6(2)12-8-3-4-10-5-7(8)11-9(12)13/h3-6H,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0972 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 193.274 g/mol	logS: -2.71459	SlogP: 2.3964	Reactive groups: 0

Topological Properties
Globularity: 0.150707	Sterimol/B1: 2.40118	Sterimol/B2: 3.28413	Sterimol/B3: 4.8137
Sterimol/B4: 5.01444	Sterimol/L: 10.2423

Surface and Volume Properties
Accessible surface: 375.938	Positive charged surface: 240.122	Negative charged surface: 135.816	Volume: 183.625
Hydrophobic surface: 243.705	Hydrophilic surface: 132.233

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01739888
IBS-ZINC00495730