MMsINC Database Search


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MMsINC code: MMs02493146

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₄O₇

SMILES:

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

InChI:

InChI=1/C14H18Cl2N4O7/c15-3-5-18(6-4-16)11-2-1-10(14(23)17-7-9(22)8-21)12(19(24)25)13(11)20(26)27/h1-2,9,21-22H,3-8H2,(H,17,23)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.996 kcal/mol

Physical Properties
Molecular Weight: 425.225 g/mol	logS: -4.16436	SlogP: 0.87	Reactive groups: 1

Topological Properties
Globularity: 0.11873	Sterimol/B1: 2.91263	Sterimol/B2: 5.83307	Sterimol/B3: 5.96421
Sterimol/B4: 6.18866	Sterimol/L: 16.2822

Surface and Volume Properties
Accessible surface: 635.76	Positive charged surface: 297.774	Negative charged surface: 337.986	Volume: 338.875
Hydrophobic surface: 238.183	Hydrophilic surface: 397.577

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.