MMsINC Database Search


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MMsINC code: MMs00548073

Type: Neutral
Formula: C₁₂H₁₅N₄+

SMILES:

[NH3+]C1CCCc2n(ncc12)-c1ncccc1

InChI:

InChI=1/C12H14N4/c13-10-4-3-5-11-9(10)8-15-16(11)12-6-1-2-7-14-12/h1-2,6-8,10H,3-5,13H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4319 kcal/mol

Physical Properties
Molecular Weight: 215.28 g/mol	logS: -0.97277	SlogP: 0.98207	Reactive groups: 0

Topological Properties
Globularity: 0.0404438	Sterimol/B1: 2.82506	Sterimol/B2: 3.08224	Sterimol/B3: 3.61787
Sterimol/B4: 5.44616	Sterimol/L: 13.314

Surface and Volume Properties
Accessible surface: 431.372	Positive charged surface: 341.952	Negative charged surface: 89.4205	Volume: 217.5
Hydrophobic surface: 336.384	Hydrophilic surface: 94.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00548074
CHEMBLOCK-ZINC04343460