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MMsINC code: MMs02492084

Type: Neutral
Formula: C₁₅H₂₁Cl₂N₅O₅

SMILES:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=214.196 kcal/mol

Physical Properties
Molecular Weight: 422.269 g/mol	logS: -4.46733	SlogP: 2.0784	Reactive groups: 1

Topological Properties
Globularity: 0.130833	Sterimol/B1: 3.61776	Sterimol/B2: 4.82423	Sterimol/B3: 6.81707
Sterimol/B4: 8.09997	Sterimol/L: 16.1112

Surface and Volume Properties
Accessible surface: 648.213	Positive charged surface: 333.257	Negative charged surface: 314.955	Volume: 352.875
Hydrophobic surface: 341.018	Hydrophilic surface: 307.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs02492085
NCID-ZINC05733373