MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

IBS-ZINC00331952

MMsINC code: MMs01734865

Type: Neutral
Formula: C₈H₁₁N₂+

SMILES:

[NH2+]=C(N)Cc1ccccc1

InChI:

InChI=1/C8H10N2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2769 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 135.19 g/mol	logS: -1.87484	SlogP: -0.65463	Reactive groups: 1

Topological Properties
Globularity: 0.15665	Sterimol/B1: 3.08899	Sterimol/B2: 3.54631	Sterimol/B3: 3.59029
Sterimol/B4: 4.04294	Sterimol/L: 10.6353

Surface and Volume Properties
Accessible surface: 338.218	Positive charged surface: 239.032	Negative charged surface: 99.1856	Volume: 146.625
Hydrophobic surface: 216.533	Hydrophilic surface: 121.685

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01734866
IBS-ZINC00331952