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MMsINC code: MMs01872673

Type: Ionized
Formula: C₁₃H₂₂N₅O₃+

SMILES:

O(CC(O)C[NH2+]C(C)C)C1=Nc2ncn(c2C(=O)N1C)C

InChI:

InChI=1/C13H21N5O3/c1-8(2)14-5-9(19)6-21-13-16-11-10(12(20)18(13)4)17(3)7-15-11/h7-9,14,19H,5-6H2,1-4H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.06884 kcal/mol

Physical Properties
Molecular Weight: 296.351 g/mol	logS: -1.31912	SlogP: -0.7983	Reactive groups: 0

Topological Properties
Globularity: 0.0313575	Sterimol/B1: 2.30258	Sterimol/B2: 3.28021	Sterimol/B3: 4.56814
Sterimol/B4: 6.16567	Sterimol/L: 18.2081

Surface and Volume Properties
Accessible surface: 562.998	Positive charged surface: 456.659	Negative charged surface: 106.34	Volume: 286.75
Hydrophobic surface: 383.239	Hydrophilic surface: 179.759

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

MMs01872672
IBS-ZINC03984207