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MMsINC code: MMs02325839

Type: Neutral
Formula: C₁₄H₁₇Cl₂N₃O₄

SMILES:

ClC(Cl)C(=O)N1CCN(CC1)CC(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H17Cl2N3O4/c15-13(16)14(21)18-7-5-17(6-8-18)9-12(20)10-1-3-11(4-2-10)19(22)23/h1-4,12-13,20H,5-9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.458 kcal/mol

Physical Properties
Molecular Weight: 362.213 g/mol	logS: -3.47073	SlogP: 2.0915	Reactive groups: 0

Topological Properties
Globularity: 0.0514974	Sterimol/B1: 2.59713	Sterimol/B2: 3.36923	Sterimol/B3: 3.64426
Sterimol/B4: 5.25885	Sterimol/L: 18.5988

Surface and Volume Properties
Accessible surface: 565.836	Positive charged surface: 267.456	Negative charged surface: 298.379	Volume: 303.25
Hydrophobic surface: 295.861	Hydrophilic surface: 269.975

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02325840
NCID-ZINC01694685