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AURORAFEINCHEMIE-ZINC04097425

MMsINC code: MMs00468677

Type: Ionized
Formula: C₆H₁₆N₅+

SMILES:

[NH2+]=C(NC(NCCCC)=N)N

InChI:

InChI=1/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-115.689 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.229 g/mol	logS: -1.36018	SlogP: -2.02573	Reactive groups: 0

Topological Properties
Globularity: 0.0325959	Sterimol/B1: 2.50353	Sterimol/B2: 2.96807	Sterimol/B3: 2.98227
Sterimol/B4: 4.00828	Sterimol/L: 14.1257

Surface and Volume Properties
Accessible surface: 400.005	Positive charged surface: 328.025	Negative charged surface: 71.9809	Volume: 169.625
Hydrophobic surface: 164.998	Hydrophilic surface: 235.007

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs00468675
AURORAFEINCHEMIE-ZINC04097425