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MMsINC code: MMs02493148

Type: Neutral
Formula: C₁₅H₂₁Cl₂N₅O₅

SMILES:

ClCCN(CCCl)c1ccc(C(=O)NCCN(C)C)c([N+](=O)[O-])c1[N+](=O)[O-]

InChI:

InChI=1/C15H21Cl2N5O5/c1-19(2)10-7-18-15(23)11-3-4-12(20(8-5-16)9-6-17)14(22(26)27)13(11)21(24)25/h3-4H,5-10H2,1-2H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.259 kcal/mol

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

Topological Properties
Globularity: 0.100153	Sterimol/B1: 2.25881	Sterimol/B2: 5.20891	Sterimol/B3: 6.56697
Sterimol/B4: 6.91024	Sterimol/L: 16.7001

Surface and Volume Properties
Accessible surface: 649.768	Positive charged surface: 348.209	Negative charged surface: 301.559	Volume: 357
Hydrophobic surface: 344.144	Hydrophilic surface: 305.624

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

MMs02493149
NCID-ZINC05741981