MMsINC Database Search


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MMsINC code: MMs00548363

Type: Ionized
Formula: C₁₂H₁₈ClN₄O₄+

SMILES:

Clc1cc([N+](=O)[O-])c(NCC[NH+](CC)CC)c([N+](=O)[O-])c1

InChI:

InChI=1/C12H17ClN4O4/c1-3-15(4-2)6-5-14-12-10(16(18)19)7-9(13)8-11(12)17(20)21/h7-8,14H,3-6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5213 kcal/mol

Physical Properties
Molecular Weight: 317.753 g/mol	logS: -4.02401	SlogP: 1.493	Reactive groups: 0

Topological Properties
Globularity: 0.0553378	Sterimol/B1: 2.84317	Sterimol/B2: 3.14088	Sterimol/B3: 3.50789
Sterimol/B4: 6.71412	Sterimol/L: 14.8478

Surface and Volume Properties
Accessible surface: 528.967	Positive charged surface: 265.951	Negative charged surface: 263.015	Volume: 278.125
Hydrophobic surface: 332.485	Hydrophilic surface: 196.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00548362
CHEMBLOCK-ZINC04343989