MMsINC Database Search


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MMsINC code: MMs00405848

Type: Ionized
Formula: C₁₄H₁₅N₄+

SMILES:

[NH3+]C(Cc1[nH]c2c(n1)cccc2)c1cccnc1

InChI:

InChI=1/C14H14N4/c15-11(10-4-3-7-16-9-10)8-14-17-12-5-1-2-6-13(12)18-14/h1-7,9,11H,8,15H2,(H,17,18)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.434 kcal/mol

Physical Properties
Molecular Weight: 239.302 g/mol	logS: -1.84816	SlogP: 1.57907	Reactive groups: 0

Topological Properties
Globularity: 0.0528044	Sterimol/B1: 3.28928	Sterimol/B2: 3.51995	Sterimol/B3: 3.71577
Sterimol/B4: 4.28408	Sterimol/L: 16.0944

Surface and Volume Properties
Accessible surface: 477.569	Positive charged surface: 334.955	Negative charged surface: 142.614	Volume: 239.875
Hydrophobic surface: 375.085	Hydrophilic surface: 102.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00405846
ASINEX-ZINC04937173