MMsINC Database Search


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MMsINC code: MMs02500352

Type: Neutral
Formula: C₅H₁₀N₄

SMILES:

N(=C(/NCCC)\N)/C#N

InChI:

InChI=1/C5H10N4/c1-2-3-8-5(7)9-4-6/h2-3H2,1H3,(H3,7,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.9359 kcal/mol

Physical Properties
Molecular Weight: 126.163 g/mol	logS: -0.7674	SlogP: -0.218216	Reactive groups: 0

Topological Properties
Globularity: 0.0376382	Sterimol/B1: 2.37488	Sterimol/B2: 2.37519	Sterimol/B3: 2.72061
Sterimol/B4: 3.33443	Sterimol/L: 12.6185

Surface and Volume Properties
Accessible surface: 329.482	Positive charged surface: 228.14	Negative charged surface: 101.342	Volume: 131.125
Hydrophobic surface: 126.102	Hydrophilic surface: 203.38

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: no related molecules available.