MMsINC Database Search


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MMsINC code: MMs03137611

Type: Neutral
Formula: C₁₂H₇Cl₂N₃O₃

SMILES:

Clc1cc(N=Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1O

InChI:

InChI=1/C12H7Cl2N3O3/c13-10-5-8(6-11(14)12(10)18)16-15-7-1-3-9(4-2-7)17(19)20/h1-6,18H/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3034 kcal/mol

Physical Properties
Molecular Weight: 312.112 g/mol	logS: -5.17454	SlogP: 5.0226	Reactive groups: 0

Topological Properties
Globularity: 0.00159798	Sterimol/B1: 2.1327	Sterimol/B2: 2.18594	Sterimol/B3: 3.44649
Sterimol/B4: 5.99685	Sterimol/L: 16.1387

Surface and Volume Properties
Accessible surface: 502.986	Positive charged surface: 170.104	Negative charged surface: 332.881	Volume: 244
Hydrophobic surface: 379.501	Hydrophilic surface: 123.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.