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IBS-ZINC01571110

MMsINC code: MMs01771446

Type: Tautomer
Formula: C₈H₁₁N₃

SMILES:

N(Cc1ccccc1)C(N)=N

InChI:

InChI=1/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.4863 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.197 g/mol	logS: -1.67898	SlogP: 0.93607	Reactive groups: 0

Topological Properties
Globularity: 0.128851	Sterimol/B1: 2.9881	Sterimol/B2: 3.58965	Sterimol/B3: 3.61741
Sterimol/B4: 3.61899	Sterimol/L: 11.9322

Surface and Volume Properties
Accessible surface: 358.906	Positive charged surface: 226.094	Negative charged surface: 132.812	Volume: 158
Hydrophobic surface: 214.553	Hydrophilic surface: 144.353

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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:

MMs01771445
IBS-ZINC01571110