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MMsINC code: MMs02412507

Type: Ionized
Formula: C₁₀H₁₆N₅+

SMILES:

[NH2+]=C(NC(NC(C)c1ccccc1)=N)N

InChI:

InChI=1/C10H15N5/c1-7(8-5-3-2-4-6-8)14-10(13)15-9(11)12/h2-7H,1H3,(H6,11,12,13,14,15)/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-108.79 kcal/mol

Physical Properties
Molecular Weight: 206.273 g/mol	logS: -2.41109	SlogP: -0.96913	Reactive groups: 0

Topological Properties
Globularity: 0.100612	Sterimol/B1: 3.32064	Sterimol/B2: 3.52532	Sterimol/B3: 3.93418
Sterimol/B4: 4.63	Sterimol/L: 13.8928

Surface and Volume Properties
Accessible surface: 447.239	Positive charged surface: 306.256	Negative charged surface: 140.983	Volume: 210.75
Hydrophobic surface: 232.298	Hydrophilic surface: 214.941

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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:

MMs02412505
NCID-ZINC04887131