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NCID-ZINC01607301

MMsINC code: MMs02259116

Type: Tautomer
Formula: C₈H₁₄N₂+2

SMILES:

[NH+]([NH3+])(Cc1ccccc1)C

InChI:

InChI=1/C8H14N2/c1-10(9)7-8-5-3-2-4-6-8/h2-6,10H,7H2,1,9H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2042 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.214 g/mol	logS: -1.05653	SlogP: -0.8754	Reactive groups: 0

Topological Properties
Globularity: 0.135609	Sterimol/B1: 2.92937	Sterimol/B2: 3.40541	Sterimol/B3: 3.4732
Sterimol/B4: 3.82017	Sterimol/L: 11.1533

Surface and Volume Properties
Accessible surface: 346.924	Positive charged surface: 268.85	Negative charged surface: 78.0738	Volume: 158.5
Hydrophobic surface: 254.083	Hydrophilic surface: 92.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs02259115
NCID-ZINC01607301