MMsINC Database Search


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MMsINC code: MMs02845781

Type: Ionized
Formula: C₁₄H₂₂N₅O₅+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C14H21N5O5/c1-3-18(4-2)9-5-8-15-13(20)14(21)17-16-10-11-6-7-12(24-11)19(22)23/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,20)(H,17,21)/p+1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.788 kcal/mol

Physical Properties
Molecular Weight: 340.36 g/mol	logS: -3.52557	SlogP: -0.9311	Reactive groups: 0

Topological Properties
Globularity: 0.0269228	Sterimol/B1: 2.54166	Sterimol/B2: 2.76712	Sterimol/B3: 4.56947
Sterimol/B4: 6.20857	Sterimol/L: 20.7894

Surface and Volume Properties
Accessible surface: 649.158	Positive charged surface: 403.48	Negative charged surface: 245.678	Volume: 316.5
Hydrophobic surface: 339.809	Hydrophilic surface: 309.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02845780
PUBCHEM-ZINC02005405