MMsINC Database Search


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MMsINC code: MMs02493218

Type: Neutral
Formula: C₁₅H₂₁Cl₂N₅O₅

SMILES:

ClCCN(CCCl)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1C(=O)NCCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.101 kcal/mol

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

Topological Properties
Globularity: 0.139077	Sterimol/B1: 5.56451	Sterimol/B2: 5.69703	Sterimol/B3: 5.84999
Sterimol/B4: 6.22782	Sterimol/L: 16.0203

Surface and Volume Properties
Accessible surface: 656.311	Positive charged surface: 340.645	Negative charged surface: 315.666	Volume: 354.875
Hydrophobic surface: 337.52	Hydrophilic surface: 318.791

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

MMs02493219
NCID-ZINC05742095