MMsINC Database Search


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MMsINC code: MMs02493219

Type: Ionized
Formula: C₁₅H₂₂Cl₂N₅O₅+

SMILES:

ClCCN(CCCl)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1C(=O)NCC[NH+]
(C)C

InChI:

InChI=1/C15H21Cl2N5O5/c1-19(2)8-5-18-15(23)11-9-13(21(24)25)14(22(26)27)10-12(11)20(6-3-16)7-4-17/h9-10H,3-8H2,1-2H3,(H,18,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7563 kcal/mol

Physical Properties
Molecular Weight: 423.277 g/mol	logS: -4.44294	SlogP: 0.6613	Reactive groups: 1

Topological Properties
Globularity: 0.104731	Sterimol/B1: 4.21468	Sterimol/B2: 5.01689	Sterimol/B3: 5.07219
Sterimol/B4: 7.40363	Sterimol/L: 16.0344

Surface and Volume Properties
Accessible surface: 642.096	Positive charged surface: 331.707	Negative charged surface: 310.389	Volume: 363.875
Hydrophobic surface: 262.907	Hydrophilic surface: 379.189

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: 0

search links for this molecule:

Parent related molecule:

MMs02493218
NCID-ZINC05742095