MMsINC Database Search


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MMsINC code: MMs02415770

Type: Ionized
Formula: C₁₂H₂₀N₅+

SMILES:

[NH2+]=C(NC(NCCCCc1ccccc1)=N)N

InChI:

InChI=1/C12H19N5/c13-11(14)17-12(15)16-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H6,13,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-110.18 kcal/mol

Physical Properties
Molecular Weight: 234.327 g/mol	logS: -2.86234	SlogP: -0.80296	Reactive groups: 0

Topological Properties
Globularity: 0.0402665	Sterimol/B1: 3.26485	Sterimol/B2: 3.55932	Sterimol/B3: 3.64112
Sterimol/B4: 3.64248	Sterimol/L: 18.1291

Surface and Volume Properties
Accessible surface: 517.76	Positive charged surface: 376.912	Negative charged surface: 140.848	Volume: 247.5
Hydrophobic surface: 304.784	Hydrophilic surface: 212.976

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

MMs02415768
NCID-ZINC04915850