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PUBCHEM-ZINC06855945

MMsINC code: MMs03875932

Type: Ionized
Formula: C₉H₁₃N₂+

SMILES:

[NH2+](Cc1ncccc1)CC=C

InChI:

InChI=1/C9H12N2/c1-2-6-10-8-9-5-3-4-7-11-9/h2-5,7,10H,1,6,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4248 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.217 g/mol	logS: -0.492	SlogP: 0.5974	Reactive groups: 0

Topological Properties
Globularity: 0.0486117	Sterimol/B1: 2.55757	Sterimol/B2: 3.21344	Sterimol/B3: 3.35838
Sterimol/B4: 4.63295	Sterimol/L: 12.596

Surface and Volume Properties
Accessible surface: 383.197	Positive charged surface: 274.206	Negative charged surface: 108.991	Volume: 169.375
Hydrophobic surface: 296.449	Hydrophilic surface: 86.748

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

MMs03875931
PUBCHEM-ZINC06855945