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PUBCHEM-ZINC02016700

MMsINC code: MMs02852615

Type: Neutral
Formula: C₈H₁₈N₄

SMILES:

N(CCN1CCCCC1)C(N)=N

InChI:

InChI=1/C8H18N4/c9-8(10)11-4-7-12-5-2-1-3-6-12/h1-7H2,(H4,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.5616 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.26 g/mol	logS: -0.56312	SlogP: -0.04463	Reactive groups: 0

Topological Properties
Globularity: 0.0608214	Sterimol/B1: 2.91651	Sterimol/B2: 3.35733	Sterimol/B3: 3.37835
Sterimol/B4: 4.15957	Sterimol/L: 13.3523

Surface and Volume Properties
Accessible surface: 402.134	Positive charged surface: 332.427	Negative charged surface: 69.7073	Volume: 183.75
Hydrophobic surface: 251.898	Hydrophilic surface: 150.236

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02852616
PUBCHEM-ZINC02016700