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MMsINC code: MMs01724828

Type: Ionized
Formula: C₁₃H₂₂N₅O₄+

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)C[NH+](CCO)C)C

InChI:

InChI=1/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.68389 kcal/mol

Physical Properties
Molecular Weight: 312.35 g/mol	logS: -0.15675	SlogP: -2.3408	Reactive groups: 0

Topological Properties
Globularity: 0.117872	Sterimol/B1: 3.33622	Sterimol/B2: 3.43466	Sterimol/B3: 4.96197
Sterimol/B4: 6.36105	Sterimol/L: 14.6622

Surface and Volume Properties
Accessible surface: 546.614	Positive charged surface: 474.215	Negative charged surface: 72.3984	Volume: 290.25
Hydrophobic surface: 376.134	Hydrophilic surface: 170.48

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs01724827
FDA-ZINC00000843