MMsINC Database Search


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MMsINC code: MMs02238557

Type: Neutral
Formula: C₈H₁₃N₂+

SMILES:

[NH+]1(CC=C(CC1C#N)C)C

InChI:

InChI=1/C8H12N2/c1-7-3-4-10(2)8(5-7)6-9/h3,8H,4-5H2,1-2H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8304 kcal/mol

Physical Properties
Molecular Weight: 137.206 g/mol	logS: -0.70839	SlogP: -0.256716	Reactive groups: 0

Topological Properties
Globularity: 0.103513	Sterimol/B1: 2.5161	Sterimol/B2: 3.06379	Sterimol/B3: 3.8337
Sterimol/B4: 5.02305	Sterimol/L: 9.8383

Surface and Volume Properties
Accessible surface: 343.447	Positive charged surface: 252.557	Negative charged surface: 90.8901	Volume: 158.125
Hydrophobic surface: 219.946	Hydrophilic surface: 123.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02238558
NCID-ZINC01581112