MMsINC Database Search


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MMsINC code: MMs00019205

Type: Neutral
Formula: C₉H₁₃N₂+

SMILES:

[NH2+]1CCCC1c1cccnc1

InChI:

InChI=1/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6337 kcal/mol

Physical Properties
Molecular Weight: 149.217 g/mol	logS: -0.39523	SlogP: 0.5754	Reactive groups: 0

Topological Properties
Globularity: 0.139471	Sterimol/B1: 2.88883	Sterimol/B2: 3.33333	Sterimol/B3: 3.34663
Sterimol/B4: 4.09151	Sterimol/L: 10.7359

Surface and Volume Properties
Accessible surface: 348.283	Positive charged surface: 275.394	Negative charged surface: 72.8888	Volume: 162.25
Hydrophobic surface: 283.893	Hydrophilic surface: 64.39

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

MMs00019206
ALFAAESAR-ZINC00005898