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NCID-ZINC01652055

MMsINC code: MMs02291338

Type: Tautomer
Formula: C₅H₁₃N₃

SMILES:

N(CCCC)C(N)=N

InChI:

InChI=1/C5H13N3/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H4,6,7,8)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-39.4681 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 115.18 g/mol	logS: -0.95528	SlogP: 0.26957	Reactive groups: 0

Topological Properties
Globularity: 0.0428033	Sterimol/B1: 2.37504	Sterimol/B2: 2.37535	Sterimol/B3: 2.59878
Sterimol/B4: 3.67718	Sterimol/L: 11.8686

Surface and Volume Properties
Accessible surface: 324.559	Positive charged surface: 250.926	Negative charged surface: 73.6329	Volume: 130.25
Hydrophobic surface: 157.635	Hydrophilic surface: 166.924

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

search links for this molecule:

Parent related molecule:

MMs02291337
NCID-ZINC01652055