MMsINC Database Search


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MMsINC code: MMs03903461

Type: Ionized
Formula: C₁₀H₁₃N₄+

SMILES:

[NH2+]1CC(N=Nc2cccnc2)C=CC1

InChI:

InChI=1/C10H12N4/c1-3-9(7-11-5-1)13-14-10-4-2-6-12-8-10/h1-5,7,10,12H,6,8H2/p+1/b14-13+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1742 kcal/mol

Physical Properties
Molecular Weight: 189.242 g/mol	logS: -0.59289	SlogP: 0.6671	Reactive groups: 0

Topological Properties
Globularity: 0.0883764	Sterimol/B1: 2.78418	Sterimol/B2: 3.22867	Sterimol/B3: 3.57695
Sterimol/B4: 3.60526	Sterimol/L: 13.7648

Surface and Volume Properties
Accessible surface: 417.822	Positive charged surface: 319.446	Negative charged surface: 98.3759	Volume: 193.5
Hydrophobic surface: 309.493	Hydrophilic surface: 108.329

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03903460
PUBCHEM-ZINC06923153