MMsINC Database Search


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MMsINC code: MMs03345897

Type: Neutral
Formula: C₁₃H₁₀ClN₃O₃

SMILES:

Clc1ccc(N=Nc2cc(ccc2O)C)cc1[N+](=O)[O-]

InChI:

InChI=1/C13H10ClN3O3/c1-8-2-5-13(18)11(6-8)16-15-9-3-4-10(14)12(7-9)17(19)20/h2-7,18H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.431 kcal/mol

Physical Properties
Molecular Weight: 291.694 g/mol	logS: -4.91417	SlogP: 4.67762	Reactive groups: 0

Topological Properties
Globularity: 0.00544481	Sterimol/B1: 2.09157	Sterimol/B2: 2.50191	Sterimol/B3: 2.53791
Sterimol/B4: 7.06859	Sterimol/L: 15.2872

Surface and Volume Properties
Accessible surface: 500.171	Positive charged surface: 221.873	Negative charged surface: 278.299	Volume: 247.5
Hydrophobic surface: 381.456	Hydrophilic surface: 118.715

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.