MMsINC Database Search


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MMsINC code: MMs03538694

Type: Ionized
Formula: C₁₀H₁₃N₅+2

SMILES:

[NH2+]=C(N)c1cc2[nH]c(cc2cc1)C(=[NH2+])N

InChI:

InChI=1/C10H11N5/c11-9(12)6-2-1-5-3-8(10(13)14)15-7(5)4-6/h1-4,15H,(H3,11,12)(H3,13,14)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.58951 kcal/mol

Physical Properties
Molecular Weight: 203.249 g/mol	logS: -2.68468	SlogP: -2.9033	Reactive groups: 0

Topological Properties
Globularity: 0.0424213	Sterimol/B1: 2.097	Sterimol/B2: 2.50239	Sterimol/B3: 3.4332
Sterimol/B4: 5.17247	Sterimol/L: 13.5415

Surface and Volume Properties
Accessible surface: 424.498	Positive charged surface: 309.469	Negative charged surface: 109.58	Volume: 198.25
Hydrophobic surface: 146.233	Hydrophilic surface: 278.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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:

Parent related molecule:

MMs03538693
PUBCHEM-ZINC06092564