MMsINC Database Search


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

MMsINC code: MMs00334443

Type: Neutral
Formula: C₁₂H₁₆N₃+

SMILES:

[NH2+](Cc1n(ccc1)C)Cc1ncccc1

InChI:

InChI=1/C12H15N3/c1-15-8-4-6-12(15)10-13-9-11-5-2-3-7-14-11/h2-8,13H,9-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.134 kcal/mol

Physical Properties
Molecular Weight: 202.281 g/mol	logS: -0.25382	SlogP: 1.5757	Reactive groups: 0

Topological Properties
Globularity: 0.0680417	Sterimol/B1: 2.18358	Sterimol/B2: 2.20157	Sterimol/B3: 4.4369
Sterimol/B4: 5.89422	Sterimol/L: 13.844

Surface and Volume Properties
Accessible surface: 448.648	Positive charged surface: 325.732	Negative charged surface: 122.915	Volume: 218.75
Hydrophobic surface: 390.573	Hydrophilic surface: 58.075

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00334444
ASINEX-ZINC04413654