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MMsINC code: MMs02468444

Type: Ionized
Formula: C₁₅H₂₃ClN₅O₅+

SMILES:

ClCCN(CC)c1cc(C(=O)NCC[NH+](C)C)c([N+](=O)[O-])cc1[N+](=O)[O
-]

InChI:

InChI=1/C15H22ClN5O5/c1-4-19(7-5-16)13-9-11(15(22)17-6-8-18(2)3)12(20(23)24)10-14(13)21(25)26/h9-10H,4-8H2,1-3H3,(H,17,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6457 kcal/mol

Physical Properties
Molecular Weight: 388.832 g/mol	logS: -4.00487	SlogP: 0.4424	Reactive groups: 1

Topological Properties
Globularity: 0.0945389	Sterimol/B1: 2.08908	Sterimol/B2: 2.56087	Sterimol/B3: 6.46188
Sterimol/B4: 8.07298	Sterimol/L: 17.2302

Surface and Volume Properties
Accessible surface: 630.666	Positive charged surface: 376.396	Negative charged surface: 254.27	Volume: 347.25
Hydrophobic surface: 309.832	Hydrophilic surface: 320.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02468443
NCID-ZINC05499504