MMsINC Database Search


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MMsINC code: MMs02493080

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₄O₇

SMILES:

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

InChI:

InChI=1/C14H18Cl2N4O7/c15-1-3-18(4-2-16)12-6-11(19(24)25)10(5-13(12)20(26)27)14(23)17-7-9(22)8-21/h5-6,9,21-22H,1-4,7-8H2,(H,17,23)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.947 kcal/mol

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

Topological Properties
Globularity: 0.114889	Sterimol/B1: 4.45686	Sterimol/B2: 5.77273	Sterimol/B3: 6.04688
Sterimol/B4: 6.37219	Sterimol/L: 16.5634

Surface and Volume Properties
Accessible surface: 635.527	Positive charged surface: 291.36	Negative charged surface: 344.167	Volume: 338
Hydrophobic surface: 224.855	Hydrophilic surface: 410.672

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.