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MMsINC code: MMs03289594

Type: Ionized
Formula: C₁₃H₂₂N₅O₂+

SMILES:

O=C(N)C1N(CCC1)C(=O)C(N(C)C)Cc1[nH+]c[nH]c1

InChI:

InChI=1/C13H21N5O2/c1-17(2)11(6-9-7-15-8-16-9)13(20)18-5-3-4-10(18)12(14)19/h7-8,10-11H,3-6H2,1-2H3,(H2,14,19)(H,15,16)/p+1/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1153 kcal/mol

Physical Properties
Molecular Weight: 280.352 g/mol	logS: -0.94807	SlogP: -1.22223	Reactive groups: 0

Topological Properties
Globularity: 0.219149	Sterimol/B1: 2.40961	Sterimol/B2: 3.5011	Sterimol/B3: 5.0982
Sterimol/B4: 7.27119	Sterimol/L: 12.8547

Surface and Volume Properties
Accessible surface: 507.85	Positive charged surface: 451.036	Negative charged surface: 56.8142	Volume: 276
Hydrophobic surface: 323.47	Hydrophilic surface: 184.38

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03289593
PUBCHEM-ZINC05502568