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ALFAAESAR-ZINC05240149

MMsINC code: MMs00025805

Type: Neutral
Formula: C₈H₇N₄-

SMILES:

n1nn[n-]c1-c1cc(ccc1)C

InChI:

InChI=1/C8H7N4/c1-6-3-2-4-7(5-6)8-9-11-12-10-8/h2-5H,1H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0243 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 159.172 g/mol	logS: -2.51943	SlogP: 0.80422	Reactive groups: 0

Topological Properties
Globularity: 0.0145121	Sterimol/B1: 2.12664	Sterimol/B2: 2.39826	Sterimol/B3: 2.51921
Sterimol/B4: 5.83486	Sterimol/L: 11.4709

Surface and Volume Properties
Accessible surface: 335.677	Positive charged surface: 137.591	Negative charged surface: 198.085	Volume: 150.875
Hydrophobic surface: 217.939	Hydrophilic surface: 117.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

MMs00025806
ALFAAESAR-ZINC05240149