MMsINC Database Search


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MMsINC code: MMs00759582

Type: Ionized
Formula: C₁₃H₂₁N₆O₃+

SMILES:

O1CC[NH+](CC1)CCNc1[nH]c2c(n1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C13H20N6O3/c1-17-10-9(11(20)18(2)13(17)21)15-12(16-10)14-3-4-19-5-7-22-8-6-19/h3-8H2,1-2H3,(H2,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1239 kcal/mol

Physical Properties
Molecular Weight: 309.35 g/mol	logS: -1.3575	SlogP: -1.6215	Reactive groups: 0

Topological Properties
Globularity: 0.0242341	Sterimol/B1: 2.0462	Sterimol/B2: 3.07853	Sterimol/B3: 3.3192
Sterimol/B4: 7.23825	Sterimol/L: 17.208

Surface and Volume Properties
Accessible surface: 553.86	Positive charged surface: 468.524	Negative charged surface: 85.3361	Volume: 284.625
Hydrophobic surface: 362.948	Hydrophilic surface: 190.912

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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:

MMs00759581
CHEMBRIDGE-ZINC04019560