MMsINC Database Search


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MMsINC code: MMs00552075

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₄O₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1NCCNc1cc(Cl)ccc1[N+](=O)[O-]

InChI:

InChI=1/C14H12Cl2N4O4/c15-9-1-4-14(20(23)24)13(7-9)18-6-5-17-12-3-2-10(19(21)22)8-11(12)16/h1-4,7-8,17-18H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.826 kcal/mol

Physical Properties
Molecular Weight: 371.18 g/mol	logS: -5.82118	SlogP: 4.3338	Reactive groups: 0

Topological Properties
Globularity: 0.00616566	Sterimol/B1: 2.36046	Sterimol/B2: 2.62327	Sterimol/B3: 3.88721
Sterimol/B4: 6.59247	Sterimol/L: 18.1169

Surface and Volume Properties
Accessible surface: 580.677	Positive charged surface: 204.878	Negative charged surface: 375.799	Volume: 295.875
Hydrophobic surface: 404.042	Hydrophilic surface: 176.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.