MMsINC Database Search


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MMsINC code: MMs02519809

Type: Ionized
Formula: C₈H₂₃N₇O₂+2

SMILES:

O=[N+]([O-])\N=C(\NCCCC([NH3+])CNCC[NH3+])/N

InChI:

InChI=1/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/p+2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.05577 kcal/mol

Physical Properties
Molecular Weight: 249.319 g/mol	logS: -0.18214	SlogP: -3.6954	Reactive groups: 1

Topological Properties
Globularity: 0.0254477	Sterimol/B1: 2.69693	Sterimol/B2: 3.18678	Sterimol/B3: 3.78054
Sterimol/B4: 3.95749	Sterimol/L: 18.6649

Surface and Volume Properties
Accessible surface: 529.72	Positive charged surface: 415.384	Negative charged surface: 114.336	Volume: 242
Hydrophobic surface: 195.387	Hydrophilic surface: 334.333

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

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Parent related molecule:

MMs02519808
NCID-ZINC06041624