MMsINC Database Search


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MMsINC code: MMs02996969

Type: Neutral
Formula: C₁₆H₁₀ClN₃O₃

SMILES:

Clc1c2c(nccc2)c(\N=C\c2cc([N+](=O)[O-])ccc2O)cc1

InChI:

InChI=1/C16H10ClN3O3/c17-13-4-5-14(16-12(13)2-1-7-18-16)19-9-10-8-11(20(22)23)3-6-15(10)21/h1-9,21H/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.836 kcal/mol

Physical Properties
Molecular Weight: 327.727 g/mol	logS: -5.06073	SlogP: 4.2526	Reactive groups: 0

Topological Properties
Globularity: 0.0507256	Sterimol/B1: 2.69781	Sterimol/B2: 3.04832	Sterimol/B3: 4.28886
Sterimol/B4: 6.67017	Sterimol/L: 16.2318

Surface and Volume Properties
Accessible surface: 529.578	Positive charged surface: 253.749	Negative charged surface: 270.917	Volume: 279.75
Hydrophobic surface: 385.148	Hydrophilic surface: 144.43

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.