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PUBCHEM-ZINC06855950

MMsINC code: MMs03875938

Type: Ionized
Formula: C₉H₁₃N₂+

SMILES:

[NH2+](Cc1ccncc1)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9158 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.217 g/mol	logS: -0.33908	SlogP: 0.5974	Reactive groups: 0

Topological Properties
Globularity: 0.0983902	Sterimol/B1: 2.29488	Sterimol/B2: 3.18004	Sterimol/B3: 3.98449
Sterimol/B4: 4.31819	Sterimol/L: 12.2234

Surface and Volume Properties
Accessible surface: 379.382	Positive charged surface: 282.535	Negative charged surface: 96.8467	Volume: 169.375
Hydrophobic surface: 277.354	Hydrophilic surface: 102.028

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:

MMs03875937
PUBCHEM-ZINC06855950