MMsINC Database Search


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MMsINC code: MMs02474077

Type: Neutral
Formula: C₁₂H₁₄Cl₂N₄O₅

SMILES:

ClCCN(CCCl)c1cc(C(=O)NC)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C12H14Cl2N4O5/c1-15-12(19)8-6-10(16(4-2-13)5-3-14)11(18(22)23)7-9(8)17(20)21/h6-7H,2-5H2,1H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.665 kcal/mol

Physical Properties
Molecular Weight: 365.173 g/mol	logS: -4.56944	SlogP: 2.1466	Reactive groups: 1

Topological Properties
Globularity: 0.284345	Sterimol/B1: 2.63159	Sterimol/B2: 5.73155	Sterimol/B3: 5.94182
Sterimol/B4: 7.41943	Sterimol/L: 11.9863

Surface and Volume Properties
Accessible surface: 545.519	Positive charged surface: 244.213	Negative charged surface: 301.306	Volume: 290.5
Hydrophobic surface: 224.614	Hydrophilic surface: 320.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.