MMsINC Database Search


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MMsINC code: MMs02323996

Type: Ionized
Formula: C₁₃H₂₂N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)C[NH+](CC)CC)C

InChI:

InChI=1/C13H21N5O2/c1-6-18(7-2)8-9-14-11-10(15(9)3)12(19)17(5)13(20)16(11)4/h6-8H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.0363 kcal/mol

Physical Properties
Molecular Weight: 280.352 g/mol	logS: -1.02163	SlogP: 0.1122	Reactive groups: 0

Topological Properties
Globularity: 0.135267	Sterimol/B1: 2.16441	Sterimol/B2: 5.00558	Sterimol/B3: 5.19199
Sterimol/B4: 6.39289	Sterimol/L: 13.5551

Surface and Volume Properties
Accessible surface: 517.239	Positive charged surface: 423.978	Negative charged surface: 93.2614	Volume: 277.875
Hydrophobic surface: 376.159	Hydrophilic surface: 141.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02323995
NCID-ZINC01692177