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MMsINC code: MMs02492085

Type: Ionized
Formula: C₁₅H₂₂Cl₂N₅O₅+

SMILES:

ClCCN(CCCl)c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC[NH+]
(C)C

InChI:

InChI=1/C15H21Cl2N5O5/c1-19(2)8-5-18-15(23)12-9-11(21(24)25)10-13(22(26)27)14(12)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)=115.721 kcal/mol

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

Topological Properties
Globularity: 0.120317	Sterimol/B1: 4.3088	Sterimol/B2: 4.79774	Sterimol/B3: 5.14291
Sterimol/B4: 7.9923	Sterimol/L: 15.6558

Surface and Volume Properties
Accessible surface: 638.742	Positive charged surface: 326.385	Negative charged surface: 312.357	Volume: 360.75
Hydrophobic surface: 268.022	Hydrophilic surface: 370.72

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:

MMs02492084
NCID-ZINC05733373