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ACROSORGANICS-ZINC00967328

MMsINC code: MMs00008323

Type: Neutral
Formula: C₅H₈N₂

SMILES:

[nH]1cc(nc1C)C

InChI:

InChI=1/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.63872 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 96.133 g/mol	logS: -0.29478	SlogP: 1.02654	Reactive groups: 0

Topological Properties
Globularity: 0.0464577	Sterimol/B1: 2.44545	Sterimol/B2: 2.51202	Sterimol/B3: 2.51329
Sterimol/B4: 4.1388	Sterimol/L: 9.24189

Surface and Volume Properties
Accessible surface: 279.649	Positive charged surface: 188.343	Negative charged surface: 91.3067	Volume: 104.625
Hydrophobic surface: 214.957	Hydrophilic surface: 64.692

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00008324
ACROSORGANICS-ZINC00967328